REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1g0y_1_R DATA FIRST_RESID 6 DATA SEQUENCE cKEREEKIIL VSSANEIDVR PcPLNPNEHK GTITWYKDDS KTPVSTEQAS DATA SEQUENCE RIHQHKEKLW FVPAKVEDSG HYYcVVRNSS YcLRIKISAK FVENEPNLcY DATA SEQUENCE NAQAIFKQKL PVAGDGGLVc PYMEFFKNEN NELPKLQWYK DcKPLLLDNI DATA SEQUENCE HFSGVKDRLI VMNVAEKHRG NYTcHASYTY LGKQYPITRV IEFITLEENK DATA SEQUENCE PTRPVIVSPA NETMEVDLGS QIQLIcNVTG QLSDIAYWKW NGSVIDEDDP DATA SEQUENCE VLGEDYYSVE NPANKRRSTL ITVLNISEIE SRFYKHPFTc FAKNTHGIDA DATA SEQUENCE AYIQLIYPVT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 c HA 0.000 nan 4.570 nan 0.000 0.325 6 c C 0.000 174.098 174.090 0.013 0.000 1.270 6 c CA 0.000 56.330 56.329 0.002 0.000 1.963 6 c CB 0.000 42.499 42.510 -0.019 0.000 2.134 7 K N 2.087 122.495 120.400 0.013 0.000 6.692 7 K HA -0.169 4.151 4.320 0.000 0.000 0.775 7 K C -0.487 176.127 176.600 0.023 0.000 2.128 7 K CA 1.089 57.390 56.287 0.023 0.000 1.684 7 K CB -0.348 32.170 32.500 0.029 0.000 1.997 7 K HN 0.764 nan 8.250 nan 0.000 0.306 8 E N 2.807 123.024 120.200 0.029 0.000 2.283 8 E HA 0.410 4.760 4.350 0.000 0.000 0.267 8 E C -0.667 175.967 176.600 0.057 0.000 1.045 8 E CA -0.689 55.736 56.400 0.041 0.000 0.884 8 E CB 1.267 30.991 29.700 0.040 0.000 1.106 8 E HN 0.437 nan 8.360 nan 0.000 0.408 9 R N 2.718 123.259 120.500 0.068 0.000 2.522 9 R HA 0.180 4.520 4.340 0.000 0.000 0.283 9 R C -1.489 174.860 176.300 0.081 0.000 1.074 9 R CA -0.448 55.693 56.100 0.068 0.000 0.925 9 R CB 1.559 31.888 30.300 0.047 0.000 1.205 9 R HN 0.680 nan 8.270 nan 0.000 0.436 10 E N 3.022 123.272 120.200 0.084 0.000 2.199 10 E HA 0.183 4.533 4.350 0.000 0.000 0.269 10 E C -1.044 175.596 176.600 0.066 0.000 0.899 10 E CA -0.633 55.818 56.400 0.085 0.000 0.772 10 E CB 1.520 31.275 29.700 0.093 0.000 1.155 10 E HN 0.422 nan 8.360 nan 0.000 0.408 11 E N 4.184 124.421 120.200 0.061 0.000 1.993 11 E HA 0.027 4.377 4.350 0.000 0.000 0.271 11 E C 0.472 177.101 176.600 0.048 0.000 1.008 11 E CA -0.178 56.246 56.400 0.040 0.000 0.814 11 E CB 1.315 31.040 29.700 0.042 0.000 1.098 11 E HN 0.498 nan 8.360 nan 0.000 0.407 12 K N 2.772 123.194 120.400 0.038 0.000 2.211 12 K HA -0.120 4.200 4.320 0.000 0.000 0.204 12 K C 0.517 177.146 176.600 0.049 0.000 1.047 12 K CA 0.587 56.911 56.287 0.063 0.000 0.935 12 K CB 0.142 32.694 32.500 0.086 0.000 0.728 12 K HN 0.292 nan 8.250 nan 0.000 0.452 13 I N 3.386 123.966 120.570 0.017 0.000 2.496 13 I HA -0.007 4.163 4.170 0.000 0.000 0.285 13 I C 0.380 176.501 176.117 0.006 0.000 1.080 13 I CA -0.518 60.789 61.300 0.012 0.000 1.404 13 I CB 0.826 38.827 38.000 0.002 0.000 1.403 13 I HN 0.078 nan 8.210 nan 0.000 0.539 14 I N 6.150 126.714 120.570 -0.010 0.000 2.428 14 I HA 0.355 4.525 4.170 0.000 0.000 0.296 14 I C -0.854 175.215 176.117 -0.080 0.000 0.985 14 I CA -0.941 60.327 61.300 -0.054 0.000 1.260 14 I CB 1.290 39.245 38.000 -0.075 0.000 1.389 14 I HN 0.374 nan 8.210 nan 0.000 0.484 15 L N 7.377 128.515 121.223 -0.142 0.000 2.297 15 L HA 0.421 4.761 4.340 0.000 0.000 0.277 15 L C -0.518 176.179 176.870 -0.289 0.000 1.040 15 L CA -0.402 54.337 54.840 -0.168 0.000 0.867 15 L CB 0.731 42.671 42.059 -0.199 0.000 1.244 15 L HN 0.485 nan 8.230 nan 0.000 0.433 16 V N 3.841 123.607 119.914 -0.247 0.000 2.614 16 V HA 0.584 4.704 4.120 0.000 0.000 0.291 16 V C 0.340 176.242 176.094 -0.320 0.000 1.049 16 V CA -0.054 62.059 62.300 -0.312 0.000 1.038 16 V CB 1.054 32.736 31.823 -0.235 0.000 0.980 16 V HN 0.914 nan 8.190 nan 0.000 0.481 17 S N 1.739 117.229 115.700 -0.350 0.000 2.537 17 S HA 0.439 4.909 4.470 0.000 0.000 0.270 17 S C -0.376 174.163 174.600 -0.101 0.000 1.142 17 S CA -0.869 57.198 58.200 -0.221 0.000 0.870 17 S CB 1.918 64.989 63.200 -0.216 0.000 1.112 17 S HN 0.939 nan 8.310 nan 0.000 0.466 18 S N 1.325 116.999 115.700 -0.044 0.000 2.560 18 S HA 0.574 5.044 4.470 0.000 0.000 0.284 18 S C 0.433 175.068 174.600 0.060 0.000 1.327 18 S CA -0.555 57.646 58.200 0.003 0.000 1.055 18 S CB 0.370 63.568 63.200 -0.004 0.000 0.868 18 S HN 1.048 nan 8.310 nan 0.000 0.506 19 A N 2.074 124.925 122.820 0.052 0.000 2.257 19 A HA 0.607 4.927 4.320 0.000 0.000 0.289 19 A C 0.855 178.427 177.584 -0.020 0.000 1.095 19 A CA -0.748 51.299 52.037 0.017 0.000 0.836 19 A CB -0.267 18.744 19.000 0.019 0.000 1.111 19 A HN 1.045 nan 8.150 nan 0.000 0.497 20 N N -0.573 118.092 118.700 -0.058 0.000 2.776 20 N HA -0.126 4.614 4.740 0.000 0.000 0.250 20 N C -0.220 175.287 175.510 -0.005 0.000 1.112 20 N CA 1.633 54.667 53.050 -0.026 0.000 0.733 20 N CB -1.124 37.367 38.487 0.006 0.000 1.097 20 N HN 0.850 nan 8.380 nan 0.000 0.558 21 E N -0.154 120.017 120.200 -0.048 0.000 2.428 21 E HA 0.577 4.927 4.350 0.000 0.000 0.259 21 E C 0.160 176.701 176.600 -0.097 0.000 0.930 21 E CA -0.926 55.453 56.400 -0.035 0.000 0.823 21 E CB 1.478 31.153 29.700 -0.042 0.000 1.403 21 E HN 0.030 nan 8.360 nan 0.000 0.415 22 I N 0.630 121.158 120.570 -0.071 0.000 2.428 22 I HA 0.370 4.540 4.170 0.000 0.000 0.296 22 I C -0.467 175.667 176.117 0.029 0.000 0.985 22 I CA -0.203 61.062 61.300 -0.059 0.000 1.260 22 I CB 1.071 39.103 38.000 0.053 0.000 1.389 22 I HN 0.422 nan 8.210 nan 0.000 0.484 23 D N 3.185 123.606 120.400 0.036 0.000 2.655 23 D HA 0.645 5.285 4.640 0.000 0.000 0.229 23 D C -1.366 174.813 176.300 -0.203 0.000 1.229 23 D CA -0.206 53.820 54.000 0.044 0.000 0.807 23 D CB 2.552 43.364 40.800 0.020 0.000 1.514 23 D HN 0.155 nan 8.370 nan 0.000 0.444 24 V N 1.511 121.171 119.914 -0.425 0.000 3.113 24 V HA 0.814 4.934 4.120 0.000 0.000 0.316 24 V C -0.772 174.999 176.094 -0.538 0.000 1.125 24 V CA -0.713 61.040 62.300 -0.911 0.000 1.026 24 V CB 2.071 33.027 31.823 -1.444 0.000 1.080 24 V HN 0.492 nan 8.190 nan 0.000 0.444 25 R N 2.592 122.687 120.500 -0.675 0.000 2.772 25 R HA 0.456 4.796 4.340 0.000 0.000 0.288 25 R C -3.004 172.990 176.300 -0.511 0.000 1.365 25 R CA -1.559 54.267 56.100 -0.457 0.000 1.023 25 R CB 1.979 32.061 30.300 -0.364 0.000 1.261 25 R HN 0.488 nan 8.270 nan 0.000 0.422 26 P HA 0.198 nan 4.420 nan 0.000 0.278 26 P C -0.456 177.094 177.300 0.416 0.000 1.266 26 P CA -0.563 62.517 63.100 -0.034 0.000 0.807 26 P CB 1.259 32.884 31.700 -0.126 0.000 1.094 27 c N 3.578 122.433 118.600 0.425 0.000 2.442 27 c HA 0.223 4.793 4.570 0.000 0.000 0.362 27 c C -1.593 172.569 174.090 0.119 0.000 1.242 27 c CA -1.606 54.837 56.329 0.191 0.000 1.741 27 c CB -0.998 41.479 42.510 -0.056 0.000 2.378 27 c HN 0.376 nan 8.230 nan 0.000 0.549 28 P HA 0.090 nan 4.420 nan 0.000 0.258 28 P C -0.413 176.910 177.300 0.039 0.000 1.563 28 P CA 0.736 63.879 63.100 0.072 0.000 1.241 28 P CB -0.063 31.679 31.700 0.070 0.000 1.811 29 L N 2.760 124.003 121.223 0.033 0.000 2.365 29 L HA 0.427 4.767 4.340 0.000 0.000 0.267 29 L C 0.997 177.864 176.870 -0.004 0.000 1.033 29 L CA -0.859 53.997 54.840 0.026 0.000 0.802 29 L CB 1.072 43.184 42.059 0.087 0.000 1.267 29 L HN 0.215 nan 8.230 nan 0.000 0.457 30 N N -0.084 118.619 118.700 0.005 0.000 2.619 30 N HA 0.415 5.155 4.740 0.000 0.000 0.294 30 N C -2.027 173.486 175.510 0.005 0.000 1.279 30 N CA -1.398 51.647 53.050 -0.009 0.000 0.867 30 N CB 1.230 39.709 38.487 -0.013 0.000 1.329 30 N HN 0.166 nan 8.380 nan 0.000 0.557 31 P HA -0.093 nan 4.420 nan 0.000 0.205 31 P C 0.938 178.246 177.300 0.014 0.000 1.181 31 P CA 1.361 64.464 63.100 0.006 0.000 0.933 31 P CB 0.165 31.856 31.700 -0.015 0.000 0.775 32 N N -0.383 118.302 118.700 -0.026 0.000 2.585 32 N HA -0.145 4.595 4.740 0.000 0.000 0.188 32 N C 1.291 176.734 175.510 -0.112 0.000 1.102 32 N CA 0.875 53.888 53.050 -0.061 0.000 0.920 32 N CB 0.020 38.453 38.487 -0.089 0.000 0.963 32 N HN 0.461 nan 8.380 nan 0.000 0.447 33 E N -1.835 118.325 120.200 -0.066 0.000 2.372 33 E HA -0.074 4.276 4.350 0.000 0.000 0.201 33 E C 0.260 176.875 176.600 0.025 0.000 0.938 33 E CA -0.223 56.127 56.400 -0.082 0.000 0.944 33 E CB -0.620 29.036 29.700 -0.074 0.000 0.937 33 E HN 0.210 nan 8.360 nan 0.000 0.495 34 H N 2.564 121.618 119.070 -0.025 0.000 3.681 34 H HA 0.134 4.690 4.556 0.000 0.000 0.242 34 H C -0.648 174.695 175.328 0.025 0.000 1.428 34 H CA 0.371 56.422 56.048 0.005 0.000 1.560 34 H CB -0.311 29.458 29.762 0.012 0.000 1.762 34 H HN 0.035 nan 8.280 nan 0.000 0.592 35 K N 1.711 122.043 120.400 -0.114 0.000 2.261 35 K HA 0.456 4.776 4.320 0.000 0.000 0.242 35 K C 0.303 176.842 176.600 -0.102 0.000 1.083 35 K CA -1.057 55.182 56.287 -0.080 0.000 0.880 35 K CB 1.017 33.566 32.500 0.082 0.000 1.353 35 K HN 0.479 nan 8.250 nan 0.000 0.486 36 G N 0.465 109.239 108.800 -0.044 0.000 2.321 36 G HA2 0.216 4.176 3.960 0.000 0.000 0.237 36 G HA3 0.216 4.176 3.960 0.000 0.000 0.237 36 G C -0.565 174.327 174.900 -0.014 0.000 1.282 36 G CA 0.592 45.670 45.100 -0.036 0.000 0.886 36 G HN 0.460 nan 8.290 nan 0.000 0.528 37 T N 0.745 115.290 114.554 -0.014 0.000 0.618 37 T HA -0.159 4.191 4.350 0.000 0.000 0.766 37 T C -0.340 174.363 174.700 0.006 0.000 0.991 37 T CA 0.095 62.198 62.100 0.005 0.000 4.037 37 T CB -0.791 68.086 68.868 0.016 0.000 2.281 37 T HN 0.604 nan 8.240 nan 0.000 0.395 38 I N 3.629 124.206 120.570 0.013 0.000 2.533 38 I HA 0.570 4.740 4.170 0.000 0.000 0.290 38 I C 0.390 176.514 176.117 0.011 0.000 1.056 38 I CA -0.304 60.995 61.300 -0.002 0.000 1.057 38 I CB 2.363 40.373 38.000 0.016 0.000 1.240 38 I HN 0.754 nan 8.210 nan 0.000 0.423 39 T N 4.503 119.040 114.554 -0.029 0.000 2.916 39 T HA 0.430 4.780 4.350 0.000 0.000 0.298 39 T C -0.975 173.630 174.700 -0.158 0.000 1.031 39 T CA -0.581 61.491 62.100 -0.048 0.000 0.993 39 T CB 2.138 71.004 68.868 -0.003 0.000 1.045 39 T HN 0.361 nan 8.240 nan 0.000 0.454 40 W N 2.402 123.526 121.300 -0.294 0.000 2.639 40 W HA 0.666 5.326 4.660 0.000 0.000 0.347 40 W C -1.391 174.790 176.519 -0.564 0.000 1.067 40 W CA -0.823 56.394 57.345 -0.213 0.000 1.218 40 W CB 1.682 31.099 29.460 -0.073 0.000 1.393 40 W HN 0.656 nan 8.180 nan 0.000 0.557 41 Y N 0.385 121.003 120.300 0.530 0.000 2.655 41 Y HA 0.296 4.846 4.550 0.000 0.000 0.336 41 Y C 0.078 176.216 175.900 0.395 0.000 1.154 41 Y CA -1.308 57.019 58.100 0.379 0.000 1.055 41 Y CB 1.260 39.885 38.460 0.275 0.000 1.295 41 Y HN 0.161 nan 8.280 nan 0.000 0.465 42 K N -0.384 120.237 120.400 0.368 0.000 2.520 42 K HA 0.207 4.527 4.320 0.000 0.000 0.256 42 K C -0.680 176.033 176.600 0.190 0.000 1.033 42 K CA -1.004 55.312 56.287 0.049 0.000 1.007 42 K CB 0.356 32.876 32.500 0.032 0.000 1.330 42 K HN 0.530 nan 8.250 nan 0.000 0.507 43 D N 2.564 123.011 120.400 0.079 0.000 2.525 43 D HA -0.099 4.541 4.640 0.000 0.000 0.235 43 D C -0.396 176.051 176.300 0.245 0.000 1.137 43 D CA 1.135 55.322 54.000 0.312 0.000 0.868 43 D CB 0.122 41.038 40.800 0.193 0.000 1.180 43 D HN 0.641 nan 8.370 nan 0.000 0.465 44 D N 0.569 121.071 120.400 0.171 0.000 10.877 44 D HA -0.191 4.449 4.640 0.000 0.000 0.363 44 D C -0.961 175.224 176.300 -0.192 0.000 3.090 44 D CA 0.259 54.168 54.000 -0.152 0.000 2.557 44 D CB -0.951 39.809 40.800 -0.067 0.000 1.149 44 D HN 0.351 nan 8.370 nan 0.000 0.960 45 S N 0.521 116.055 115.700 -0.277 0.000 2.528 45 S HA 0.548 5.018 4.470 0.000 0.000 0.277 45 S C 0.433 174.967 174.600 -0.110 0.000 1.297 45 S CA 0.408 58.437 58.200 -0.285 0.000 1.052 45 S CB 2.429 65.430 63.200 -0.331 0.000 0.917 45 S HN 0.941 nan 8.310 nan 0.000 0.492 46 K N 1.241 121.630 120.400 -0.018 0.000 1.710 46 K HA 0.273 4.593 4.320 0.000 0.000 0.264 46 K C -0.929 175.778 176.600 0.178 0.000 0.680 46 K CA -0.383 55.949 56.287 0.074 0.000 0.412 46 K CB -0.453 32.103 32.500 0.094 0.000 2.242 46 K HN 0.672 nan 8.250 nan 0.000 0.759 47 T N 1.894 116.558 114.554 0.185 0.000 2.806 47 T HA 0.453 4.803 4.350 0.000 0.000 0.290 47 T C -2.278 172.561 174.700 0.232 0.000 0.966 47 T CA -1.509 60.703 62.100 0.186 0.000 1.060 47 T CB 0.955 69.887 68.868 0.106 0.000 0.927 47 T HN 0.319 nan 8.240 nan 0.000 0.485 48 P HA 0.112 nan 4.420 nan 0.000 0.269 48 P C 0.645 177.909 177.300 -0.061 0.000 1.209 48 P CA -0.450 62.536 63.100 -0.191 0.000 0.776 48 P CB 0.441 31.913 31.700 -0.381 0.000 0.876 49 V N 0.795 120.676 119.914 -0.055 0.000 2.681 49 V HA 0.015 4.135 4.120 0.000 0.000 0.306 49 V C 0.599 176.699 176.094 0.011 0.000 1.077 49 V CA -0.271 62.038 62.300 0.015 0.000 1.224 49 V CB -1.249 30.584 31.823 0.016 0.000 0.879 49 V HN 0.683 nan 8.190 nan 0.000 0.494 50 S N 3.173 118.891 115.700 0.029 0.000 2.558 50 S HA 0.081 4.551 4.470 0.000 0.000 0.293 50 S C 1.207 175.838 174.600 0.050 0.000 1.292 50 S CA 0.141 58.361 58.200 0.033 0.000 1.063 50 S CB 0.685 63.905 63.200 0.034 0.000 0.831 50 S HN 1.535 nan 8.310 nan 0.000 0.499 51 T N -2.105 112.465 114.554 0.027 0.000 3.100 51 T HA 0.120 4.470 4.350 0.000 0.000 0.253 51 T C 0.328 174.992 174.700 -0.059 0.000 1.118 51 T CA -0.054 62.058 62.100 0.021 0.000 1.058 51 T CB -0.361 68.521 68.868 0.023 0.000 0.953 51 T HN 0.641 nan 8.240 nan 0.000 0.515 52 E N 2.388 122.556 120.200 -0.052 0.000 2.614 52 E HA -0.016 4.334 4.350 0.000 0.000 0.245 52 E C 1.253 177.721 176.600 -0.219 0.000 1.039 52 E CA 0.013 56.355 56.400 -0.097 0.000 0.948 52 E CB 0.343 30.015 29.700 -0.047 0.000 0.937 52 E HN 0.233 nan 8.360 nan 0.000 0.498 53 Q N 2.959 122.566 119.800 -0.322 0.000 2.297 53 Q HA -0.189 4.151 4.340 0.000 0.000 0.208 53 Q C 1.112 176.839 176.000 -0.455 0.000 0.981 53 Q CA 1.255 56.722 55.803 -0.560 0.000 0.876 53 Q CB -0.297 28.155 28.738 -0.477 0.000 0.921 53 Q HN 0.603 nan 8.270 nan 0.000 0.446 54 A N 1.509 124.205 122.820 -0.207 0.000 2.385 54 A HA 0.054 4.374 4.320 0.000 0.000 0.197 54 A C 0.653 178.271 177.584 0.058 0.000 1.531 54 A CA 0.729 52.731 52.037 -0.058 0.000 0.620 54 A CB -1.086 17.894 19.000 -0.033 0.000 1.090 54 A HN 0.464 nan 8.150 nan 0.000 0.497 55 S N -0.531 115.207 115.700 0.064 0.000 4.212 55 S HA -0.240 4.230 4.470 0.000 0.000 0.491 55 S C 0.764 175.464 174.600 0.167 0.000 1.065 55 S CA 0.927 59.187 58.200 0.101 0.000 0.888 55 S CB -0.295 62.949 63.200 0.073 0.000 1.263 55 S HN 0.631 nan 8.310 nan 0.000 0.406 56 R N 1.825 122.369 120.500 0.074 0.000 2.162 56 R HA -0.132 4.208 4.340 0.000 0.000 0.245 56 R C 0.656 176.896 176.300 -0.101 0.000 1.129 56 R CA 2.167 58.269 56.100 0.003 0.000 0.940 56 R CB -0.222 30.067 30.300 -0.017 0.000 0.875 56 R HN 0.796 nan 8.270 nan 0.000 0.437 57 I N 0.952 121.456 120.570 -0.110 0.000 2.328 57 I HA 0.171 4.341 4.170 0.000 0.000 0.287 57 I C -0.846 175.167 176.117 -0.174 0.000 1.012 57 I CA -0.626 60.508 61.300 -0.277 0.000 1.195 57 I CB 1.237 39.102 38.000 -0.224 0.000 1.350 57 I HN 0.341 nan 8.210 nan 0.000 0.464 58 H N 3.473 122.439 119.070 -0.174 0.000 3.012 58 H HA 0.468 5.024 4.556 0.000 0.000 0.367 58 H C -1.191 174.090 175.328 -0.079 0.000 1.211 58 H CA -1.005 54.981 56.048 -0.104 0.000 1.139 58 H CB 1.021 30.742 29.762 -0.068 0.000 1.838 58 H HN 0.494 nan 8.280 nan 0.000 0.550 59 Q N 1.424 121.319 119.800 0.160 0.000 2.230 59 Q HA 0.424 4.764 4.340 0.000 0.000 0.248 59 Q C -1.265 174.934 176.000 0.331 0.000 0.915 59 Q CA -0.798 55.113 55.803 0.179 0.000 0.900 59 Q CB 0.788 29.611 28.738 0.141 0.000 1.229 59 Q HN 0.837 nan 8.270 nan 0.000 0.439 60 H N 1.778 120.957 119.070 0.182 0.000 3.151 60 H HA 0.180 4.736 4.556 0.000 0.000 0.333 60 H C -1.332 174.057 175.328 0.102 0.000 1.093 60 H CA -0.485 55.594 56.048 0.052 0.000 1.342 60 H CB 0.806 30.471 29.762 -0.160 0.000 1.983 60 H HN 0.784 nan 8.280 nan 0.000 0.503 61 K N 3.994 124.240 120.400 -0.256 0.000 3.148 61 K HA -0.250 4.070 4.320 0.000 0.000 0.267 61 K C -0.248 176.355 176.600 0.006 0.000 0.996 61 K CA 1.135 57.307 56.287 -0.192 0.000 0.737 61 K CB -0.976 31.333 32.500 -0.319 0.000 1.308 61 K HN 0.939 nan 8.250 nan 0.000 0.470 62 E N -2.488 117.760 120.200 0.080 0.000 3.496 62 E HA -0.261 4.089 4.350 0.000 0.000 0.300 62 E C -0.406 176.332 176.600 0.229 0.000 0.877 62 E CA 1.573 58.064 56.400 0.152 0.000 1.050 62 E CB -0.619 29.154 29.700 0.121 0.000 1.532 62 E HN 0.549 nan 8.360 nan 0.000 0.447 63 K N 0.214 120.697 120.400 0.138 0.000 2.306 63 K HA 0.639 4.959 4.320 0.000 0.000 0.236 63 K C -0.397 176.031 176.600 -0.287 0.000 1.013 63 K CA -0.814 55.399 56.287 -0.125 0.000 0.857 63 K CB 1.786 34.061 32.500 -0.375 0.000 1.214 63 K HN -0.060 nan 8.250 nan 0.000 0.449 64 L N 2.333 122.974 121.223 -0.969 0.000 2.280 64 L HA 0.402 4.742 4.340 0.000 0.000 0.287 64 L C -1.628 174.656 176.870 -0.977 0.000 1.023 64 L CA -0.553 53.633 54.840 -1.090 0.000 0.819 64 L CB 0.452 41.376 42.059 -1.891 0.000 1.212 64 L HN 0.615 nan 8.230 nan 0.000 0.420 65 W N 4.937 125.735 121.300 -0.837 0.000 2.376 65 W HA 0.382 5.042 4.660 0.000 0.000 0.312 65 W C -0.715 175.260 176.519 -0.907 0.000 1.060 65 W CA -0.369 56.506 57.345 -0.784 0.000 1.221 65 W CB 1.070 30.083 29.460 -0.745 0.000 1.281 65 W HN 0.269 nan 8.180 nan 0.000 0.456 66 F N 3.669 123.372 119.950 -0.412 0.000 2.303 66 F HA 0.227 4.754 4.527 0.000 0.000 0.368 66 F C 1.060 176.640 175.800 -0.366 0.000 1.105 66 F CA -0.545 57.208 58.000 -0.412 0.000 1.153 66 F CB 0.308 39.011 39.000 -0.496 0.000 1.362 66 F HN 0.121 nan 8.300 nan 0.000 0.511 67 V N 4.694 124.467 119.914 -0.235 0.000 2.216 67 V HA -0.200 3.920 4.120 0.000 0.000 0.242 67 V C -0.780 175.044 176.094 -0.449 0.000 1.042 67 V CA 1.874 63.970 62.300 -0.340 0.000 0.991 67 V CB -0.882 30.777 31.823 -0.273 0.000 0.633 67 V HN 0.494 nan 8.190 nan 0.000 0.449 68 P HA 0.246 nan 4.420 nan 0.000 0.251 68 P C 0.124 177.296 177.300 -0.213 0.000 1.223 68 P CA 0.821 63.762 63.100 -0.265 0.000 0.796 68 P CB -0.027 31.598 31.700 -0.124 0.000 1.068 69 A N 0.195 122.863 122.820 -0.253 0.000 1.702 69 A HA -0.261 4.059 4.320 0.000 0.000 0.229 69 A C 0.310 177.632 177.584 -0.436 0.000 1.240 69 A CA 0.824 52.578 52.037 -0.472 0.000 0.725 69 A CB -1.783 16.841 19.000 -0.627 0.000 1.188 69 A HN 0.245 nan 8.150 nan 0.000 0.251 70 K N 0.941 121.144 120.400 -0.329 0.000 2.155 70 K HA 0.466 4.786 4.320 0.000 0.000 0.237 70 K C 1.483 177.975 176.600 -0.181 0.000 1.040 70 K CA -0.287 55.888 56.287 -0.187 0.000 0.912 70 K CB 0.503 32.947 32.500 -0.093 0.000 1.137 70 K HN 0.285 nan 8.250 nan 0.000 0.498 71 V N 1.046 120.930 119.914 -0.050 0.000 2.591 71 V HA -0.170 3.950 4.120 0.000 0.000 0.249 71 V C 1.948 178.073 176.094 0.052 0.000 1.053 71 V CA 1.631 63.949 62.300 0.030 0.000 1.068 71 V CB -0.868 30.970 31.823 0.026 0.000 0.689 71 V HN 0.854 nan 8.190 nan 0.000 0.462 72 E N 0.300 120.514 120.200 0.023 0.000 2.526 72 E HA -0.187 4.163 4.350 0.000 0.000 0.198 72 E C 0.380 177.025 176.600 0.074 0.000 1.091 72 E CA 0.928 57.353 56.400 0.042 0.000 0.880 72 E CB -0.239 29.477 29.700 0.027 0.000 0.873 72 E HN 0.543 nan 8.360 nan 0.000 0.527 73 D N 0.858 121.309 120.400 0.084 0.000 2.349 73 D HA 0.053 4.693 4.640 0.000 0.000 0.214 73 D C -0.175 176.373 176.300 0.413 0.000 1.063 73 D CA 0.095 54.206 54.000 0.186 0.000 0.847 73 D CB 0.437 41.185 40.800 -0.085 0.000 0.933 73 D HN -0.031 nan 8.370 nan 0.000 0.513 74 S N 0.621 116.522 115.700 0.335 0.000 2.498 74 S HA 0.512 4.982 4.470 0.000 0.000 0.281 74 S C 0.786 175.450 174.600 0.106 0.000 1.265 74 S CA 0.146 58.485 58.200 0.231 0.000 1.071 74 S CB 1.116 64.374 63.200 0.097 0.000 0.894 74 S HN 0.418 nan 8.310 nan 0.000 0.491 75 G N 2.664 111.498 108.800 0.057 0.000 2.404 75 G HA2 0.271 4.231 3.960 0.000 0.000 0.253 75 G HA3 0.271 4.231 3.960 0.000 0.000 0.253 75 G C -1.929 172.811 174.900 -0.267 0.000 1.253 75 G CA -0.971 44.025 45.100 -0.174 0.000 0.917 75 G HN 0.674 nan 8.290 nan 0.000 0.480 76 H N -0.564 118.483 119.070 -0.039 0.000 2.467 76 H HA 0.671 5.227 4.556 0.000 0.000 0.326 76 H C -1.131 173.977 175.328 -0.367 0.000 1.094 76 H CA -0.100 55.866 56.048 -0.136 0.000 1.253 76 H CB 1.355 31.019 29.762 -0.163 0.000 1.439 76 H HN 0.446 nan 8.280 nan 0.000 0.479 77 Y N 1.451 121.660 120.300 -0.150 0.000 2.524 77 Y HA 0.386 4.936 4.550 0.000 0.000 0.344 77 Y C -0.883 174.869 175.900 -0.246 0.000 1.012 77 Y CA -0.963 57.154 58.100 0.029 0.000 1.068 77 Y CB 1.460 40.140 38.460 0.367 0.000 1.249 77 Y HN 0.553 nan 8.280 nan 0.000 0.468 78 Y N 0.691 121.280 120.300 0.481 0.000 2.409 78 Y HA 0.533 5.083 4.550 0.000 0.000 0.343 78 Y C -0.440 175.389 175.900 -0.118 0.000 0.973 78 Y CA -1.108 57.109 58.100 0.196 0.000 1.064 78 Y CB 1.779 40.323 38.460 0.140 0.000 1.207 78 Y HN 0.584 nan 8.280 nan 0.000 0.452 79 c N 4.187 122.645 118.600 -0.237 0.000 2.345 79 c HA 0.894 5.464 4.570 0.000 0.000 0.323 79 c C -0.902 173.064 174.090 -0.208 0.000 1.276 79 c CA -0.471 55.468 56.329 -0.650 0.000 1.543 79 c CB -0.531 41.374 42.510 -1.009 0.000 2.211 79 c HN 0.664 nan 8.230 nan 0.000 0.493 80 V N 6.514 126.368 119.914 -0.101 0.000 2.604 80 V HA 0.516 4.636 4.120 0.000 0.000 0.305 80 V C -0.363 175.728 176.094 -0.005 0.000 1.043 80 V CA -0.493 61.813 62.300 0.010 0.000 0.888 80 V CB 1.864 33.765 31.823 0.131 0.000 0.995 80 V HN 0.679 nan 8.190 nan 0.000 0.429 81 V N 5.343 125.263 119.914 0.010 0.000 2.275 81 V HA 0.445 4.565 4.120 0.000 0.000 0.272 81 V C 0.222 176.356 176.094 0.067 0.000 1.028 81 V CA -0.569 61.749 62.300 0.029 0.000 0.810 81 V CB 0.734 32.575 31.823 0.030 0.000 1.043 81 V HN 0.784 nan 8.190 nan 0.000 0.453 82 R N 3.252 123.787 120.500 0.058 0.000 2.471 82 R HA 0.283 4.623 4.340 0.000 0.000 0.292 82 R C 1.181 177.506 176.300 0.041 0.000 1.192 82 R CA -0.175 55.959 56.100 0.057 0.000 1.257 82 R CB 0.517 30.842 30.300 0.042 0.000 1.130 82 R HN 0.787 nan 8.270 nan 0.000 0.558 83 N N 0.474 119.215 118.700 0.068 0.000 2.048 83 N HA -0.175 4.565 4.740 0.000 0.000 0.193 83 N C 0.914 176.374 175.510 -0.083 0.000 1.061 83 N CA 1.743 54.801 53.050 0.012 0.000 0.849 83 N CB 0.277 38.807 38.487 0.071 0.000 1.044 83 N HN 0.355 nan 8.380 nan 0.000 0.429 84 S N -2.149 113.440 115.700 -0.184 0.000 2.571 84 S HA 0.004 4.474 4.470 0.000 0.000 0.205 84 S C 1.121 175.592 174.600 -0.216 0.000 0.865 84 S CA 0.366 58.465 58.200 -0.169 0.000 1.315 84 S CB -0.951 62.152 63.200 -0.162 0.000 0.952 84 S HN 0.530 nan 8.310 nan 0.000 0.363 85 S N 0.359 115.808 115.700 -0.419 0.000 2.497 85 S HA 0.398 4.868 4.470 0.000 0.000 0.221 85 S C 0.269 174.724 174.600 -0.242 0.000 1.037 85 S CA -0.097 57.881 58.200 -0.369 0.000 0.920 85 S CB -0.238 62.674 63.200 -0.479 0.000 0.800 85 S HN 0.683 nan 8.310 nan 0.000 0.505 86 Y N 0.949 121.247 120.300 -0.004 0.000 2.602 86 Y HA 0.831 5.381 4.550 0.000 0.000 0.342 86 Y C -0.209 175.689 175.900 -0.004 0.000 1.029 86 Y CA -2.273 55.825 58.100 -0.003 0.000 1.080 86 Y CB 0.615 39.074 38.460 -0.002 0.000 1.284 86 Y HN 0.338 nan 8.280 nan 0.000 0.485 87 c N 1.973 120.691 118.600 0.197 0.000 2.985 87 c HA 0.851 5.421 4.570 0.000 0.000 0.314 87 c C -1.853 172.281 174.090 0.072 0.000 1.215 87 c CA -0.830 55.565 56.329 0.110 0.000 1.414 87 c CB 1.532 44.078 42.510 0.059 0.000 1.842 87 c HN 1.042 nan 8.230 nan 0.000 0.477 88 L N 3.237 124.487 121.223 0.045 0.000 2.482 88 L HA 0.588 4.928 4.340 0.000 0.000 0.269 88 L C -0.410 176.465 176.870 0.010 0.000 0.967 88 L CA -0.056 54.797 54.840 0.021 0.000 0.851 88 L CB 1.570 43.633 42.059 0.007 0.000 1.242 88 L HN 1.075 nan 8.230 nan 0.000 0.404 89 R N 4.721 125.229 120.500 0.013 0.000 2.312 89 R HA 0.715 5.055 4.340 0.000 0.000 0.311 89 R C -1.081 175.255 176.300 0.060 0.000 1.004 89 R CA -0.455 55.660 56.100 0.026 0.000 0.902 89 R CB 1.193 31.493 30.300 -0.001 0.000 1.073 89 R HN 0.597 nan 8.270 nan 0.000 0.457 90 I N 3.926 124.536 120.570 0.066 0.000 2.447 90 I HA 0.278 4.448 4.170 0.000 0.000 0.287 90 I C -0.357 175.827 176.117 0.113 0.000 1.023 90 I CA -0.790 60.552 61.300 0.070 0.000 1.083 90 I CB 2.052 40.052 38.000 -0.000 0.000 1.245 90 I HN 0.441 nan 8.210 nan 0.000 0.434 91 K N 6.355 126.833 120.400 0.129 0.000 2.201 91 K HA 0.453 4.773 4.320 0.000 0.000 0.278 91 K C 0.659 177.276 176.600 0.029 0.000 1.027 91 K CA -0.325 55.955 56.287 -0.011 0.000 0.909 91 K CB 1.147 33.717 32.500 0.117 0.000 1.062 91 K HN 0.763 nan 8.250 nan 0.000 0.465 92 I N -1.091 119.503 120.570 0.040 0.000 3.971 92 I HA 0.212 4.382 4.170 0.000 0.000 0.303 92 I C -0.636 175.543 176.117 0.103 0.000 1.233 92 I CA -0.559 60.806 61.300 0.108 0.000 1.346 92 I CB 0.460 38.559 38.000 0.165 0.000 1.273 92 I HN 0.482 nan 8.210 nan 0.000 0.448 93 S N 1.544 117.318 115.700 0.123 0.000 3.030 93 S HA 0.185 4.655 4.470 0.000 0.000 0.855 93 S C -0.347 174.214 174.600 -0.065 0.000 0.973 93 S CA 0.202 58.406 58.200 0.006 0.000 1.342 93 S CB -0.986 62.241 63.200 0.044 0.000 0.961 93 S HN 1.134 nan 8.310 nan 0.000 0.275 94 A N 3.192 125.936 122.820 -0.127 0.000 2.408 94 A HA 0.755 5.075 4.320 0.000 0.000 0.295 94 A C -0.533 176.739 177.584 -0.520 0.000 1.040 94 A CA -0.673 51.153 52.037 -0.352 0.000 0.707 94 A CB 1.585 20.355 19.000 -0.382 0.000 1.235 94 A HN 0.686 nan 8.150 nan 0.000 0.418 95 K N 2.230 122.238 120.400 -0.654 0.000 2.221 95 K HA 0.731 5.051 4.320 0.000 0.000 0.258 95 K C -1.853 174.254 176.600 -0.820 0.000 0.944 95 K CA -0.472 55.486 56.287 -0.549 0.000 0.823 95 K CB 0.881 33.209 32.500 -0.286 0.000 1.113 95 K HN 0.508 nan 8.250 nan 0.000 0.431 96 F N 4.220 124.064 119.950 -0.176 0.000 2.403 96 F HA 0.273 4.800 4.527 0.000 0.000 0.355 96 F C -0.180 175.547 175.800 -0.121 0.000 1.119 96 F CA -0.977 56.913 58.000 -0.183 0.000 1.007 96 F CB 1.850 40.715 39.000 -0.225 0.000 1.194 96 F HN 0.168 nan 8.300 nan 0.000 0.443 97 V N -0.141 119.783 119.914 0.016 0.000 2.628 97 V HA 0.602 4.722 4.120 0.000 0.000 0.306 97 V C -0.327 175.770 176.094 0.006 0.000 1.045 97 V CA -0.825 61.474 62.300 -0.001 0.000 0.905 97 V CB 1.753 33.553 31.823 -0.038 0.000 0.997 97 V HN 0.715 nan 8.190 nan 0.000 0.436 98 E N 2.825 123.028 120.200 0.004 0.000 2.319 98 E HA 0.315 4.665 4.350 0.000 0.000 0.268 98 E C -0.490 176.105 176.600 -0.007 0.000 1.050 98 E CA -0.696 55.703 56.400 -0.001 0.000 0.878 98 E CB 0.710 30.408 29.700 -0.003 0.000 1.066 98 E HN 0.804 nan 8.360 nan 0.000 0.406 99 N N 2.440 121.133 118.700 -0.012 0.000 2.454 99 N HA -0.021 4.719 4.740 0.000 0.000 0.254 99 N C -0.241 175.243 175.510 -0.043 0.000 1.228 99 N CA 0.359 53.394 53.050 -0.025 0.000 0.900 99 N CB 0.364 38.822 38.487 -0.048 0.000 1.089 99 N HN 0.401 nan 8.380 nan 0.000 0.449 100 E N 1.405 121.573 120.200 -0.053 0.000 2.422 100 E HA 0.084 4.434 4.350 0.000 0.000 0.260 100 E C -2.095 174.457 176.600 -0.079 0.000 1.108 100 E CA -1.110 55.256 56.400 -0.057 0.000 0.943 100 E CB -0.039 29.625 29.700 -0.059 0.000 0.961 100 E HN 0.313 nan 8.360 nan 0.000 0.443 101 P HA -0.051 nan 4.420 nan 0.000 0.264 101 P C -0.844 176.405 177.300 -0.086 0.000 1.193 101 P CA 0.335 63.397 63.100 -0.063 0.000 0.763 101 P CB 0.324 31.997 31.700 -0.045 0.000 0.810 102 N N 0.687 119.332 118.700 -0.092 0.000 2.780 102 N HA -0.161 4.579 4.740 0.000 0.000 0.248 102 N C -0.804 174.608 175.510 -0.164 0.000 1.102 102 N CA 0.930 53.917 53.050 -0.106 0.000 0.697 102 N CB -1.583 36.854 38.487 -0.083 0.000 1.028 102 N HN 0.426 nan 8.380 nan 0.000 0.554 103 L N -0.331 120.765 121.223 -0.211 0.000 2.466 103 L HA 0.330 4.670 4.340 0.000 0.000 0.258 103 L C 1.204 177.885 176.870 -0.316 0.000 0.973 103 L CA -0.941 53.680 54.840 -0.365 0.000 0.826 103 L CB 2.251 43.979 42.059 -0.551 0.000 1.372 103 L HN 0.287 nan 8.230 nan 0.000 0.409 104 c N -0.164 118.222 118.600 -0.355 0.000 2.524 104 c HA 0.387 4.957 4.570 0.000 0.000 0.301 104 c C 0.045 174.107 174.090 -0.045 0.000 1.296 104 c CA -0.418 55.799 56.329 -0.186 0.000 1.683 104 c CB -2.154 40.249 42.510 -0.177 0.000 1.764 104 c HN 0.618 nan 8.230 nan 0.000 0.597 105 Y N -2.383 117.877 120.300 -0.066 0.000 2.713 105 Y HA 0.574 5.124 4.550 0.000 0.000 0.335 105 Y C -1.480 174.387 175.900 -0.054 0.000 1.222 105 Y CA -1.753 56.312 58.100 -0.059 0.000 1.061 105 Y CB 0.111 38.539 38.460 -0.053 0.000 1.314 105 Y HN 0.013 nan 8.280 nan 0.000 0.453 106 N N 0.771 119.619 118.700 0.246 0.000 2.372 106 N HA 0.440 5.180 4.740 0.000 0.000 0.285 106 N C 0.557 176.152 175.510 0.142 0.000 1.008 106 N CA 0.322 53.452 53.050 0.134 0.000 0.880 106 N CB 2.340 40.846 38.487 0.031 0.000 1.239 106 N HN 1.090 nan 8.380 nan 0.000 0.484 107 A N 3.669 126.576 122.820 0.144 0.000 1.997 107 A HA -0.225 4.095 4.320 0.000 0.000 0.221 107 A C 1.784 179.346 177.584 -0.036 0.000 1.172 107 A CA 1.576 53.652 52.037 0.066 0.000 0.645 107 A CB -0.415 18.627 19.000 0.069 0.000 0.813 107 A HN 0.873 nan 8.150 nan 0.000 0.454 108 Q N -1.211 118.561 119.800 -0.047 0.000 2.226 108 Q HA -0.059 4.281 4.340 0.000 0.000 0.204 108 Q C 1.931 177.826 176.000 -0.174 0.000 0.975 108 Q CA 1.203 56.951 55.803 -0.092 0.000 0.866 108 Q CB -0.266 28.423 28.738 -0.081 0.000 0.915 108 Q HN 0.704 nan 8.270 nan 0.000 0.440 109 A N 1.090 123.781 122.820 -0.215 0.000 2.345 109 A HA 0.169 4.489 4.320 0.000 0.000 0.225 109 A C 0.921 178.145 177.584 -0.599 0.000 1.243 109 A CA -0.415 51.394 52.037 -0.380 0.000 0.875 109 A CB -0.228 18.601 19.000 -0.284 0.000 0.929 109 A HN 0.403 nan 8.150 nan 0.000 0.502 110 I N -2.350 117.971 120.570 -0.414 0.000 2.352 110 I HA 0.542 4.712 4.170 0.000 0.000 0.290 110 I C -0.643 175.287 176.117 -0.311 0.000 1.036 110 I CA -0.494 60.574 61.300 -0.387 0.000 1.336 110 I CB 0.131 37.957 38.000 -0.291 0.000 1.407 110 I HN 0.035 nan 8.210 nan 0.000 0.497 111 F N 5.304 125.256 119.950 0.003 0.000 2.403 111 F HA 0.496 5.023 4.527 0.000 0.000 0.320 111 F C 0.613 176.432 175.800 0.031 0.000 1.176 111 F CA -0.323 57.694 58.000 0.029 0.000 1.206 111 F CB 0.736 39.764 39.000 0.047 0.000 1.235 111 F HN 0.522 nan 8.300 nan 0.000 0.565 112 K N 1.258 121.814 120.400 0.260 0.000 2.553 112 K HA 0.167 4.487 4.320 0.000 0.000 0.250 112 K C -1.346 175.322 176.600 0.113 0.000 0.953 112 K CA -0.828 55.553 56.287 0.158 0.000 0.800 112 K CB 1.448 34.017 32.500 0.115 0.000 1.243 112 K HN 0.710 nan 8.250 nan 0.000 0.435 113 Q N 3.539 123.390 119.800 0.084 0.000 2.311 113 Q HA 0.101 4.441 4.340 0.000 0.000 0.272 113 Q C -0.332 175.689 176.000 0.035 0.000 1.012 113 Q CA 0.165 55.989 55.803 0.035 0.000 0.891 113 Q CB 1.226 29.976 28.738 0.020 0.000 1.201 113 Q HN 0.487 nan 8.270 nan 0.000 0.391 114 K N 2.206 122.613 120.400 0.012 0.000 2.323 114 K HA 0.228 4.548 4.320 0.000 0.000 0.197 114 K C 0.133 176.735 176.600 0.004 0.000 1.043 114 K CA 0.327 56.621 56.287 0.012 0.000 0.997 114 K CB 0.522 33.023 32.500 0.000 0.000 0.807 114 K HN 0.544 nan 8.250 nan 0.000 0.497 115 L N 2.434 123.652 121.223 -0.008 0.000 2.441 115 L HA 0.386 4.726 4.340 0.000 0.000 0.270 115 L C -2.606 174.255 176.870 -0.015 0.000 0.973 115 L CA -2.147 52.685 54.840 -0.014 0.000 0.842 115 L CB 1.968 44.010 42.059 -0.028 0.000 1.239 115 L HN -0.058 nan 8.230 nan 0.000 0.406 116 P HA 0.328 nan 4.420 nan 0.000 0.276 116 P C -0.954 176.334 177.300 -0.021 0.000 1.261 116 P CA -0.335 62.766 63.100 0.000 0.000 0.800 116 P CB 1.821 33.537 31.700 0.027 0.000 1.066 117 V N -3.289 116.607 119.914 -0.031 0.000 3.166 117 V HA 0.843 4.963 4.120 0.000 0.000 0.317 117 V C -0.042 176.030 176.094 -0.037 0.000 1.136 117 V CA -1.405 60.868 62.300 -0.043 0.000 1.035 117 V CB 0.859 32.643 31.823 -0.065 0.000 1.110 117 V HN 0.733 nan 8.190 nan 0.000 0.450 118 A N 0.677 123.473 122.820 -0.040 0.000 2.477 118 A HA 0.717 5.037 4.320 0.000 0.000 0.246 118 A C 0.861 178.419 177.584 -0.043 0.000 1.078 118 A CA 0.715 52.732 52.037 -0.034 0.000 0.770 118 A CB -0.767 18.212 19.000 -0.033 0.000 1.011 118 A HN 2.891 nan 8.150 nan 0.000 0.494 119 G N 1.567 110.349 108.800 -0.030 0.000 2.515 119 G HA2 0.037 3.997 3.960 0.000 0.000 0.686 119 G HA3 0.037 3.997 3.960 0.000 0.000 0.686 119 G C -0.074 174.818 174.900 -0.013 0.000 1.274 119 G CA 0.275 45.352 45.100 -0.038 0.000 0.874 119 G HN 0.924 nan 8.290 nan 0.000 0.631 120 D N -0.715 119.677 120.400 -0.013 0.000 2.312 120 D HA 0.276 4.916 4.640 0.000 0.000 0.211 120 D C 1.643 177.987 176.300 0.073 0.000 0.964 120 D CA 2.654 56.682 54.000 0.046 0.000 0.877 120 D CB -0.154 40.654 40.800 0.014 0.000 0.924 120 D HN 0.784 nan 8.370 nan 0.000 0.515 121 G N -1.699 107.037 108.800 -0.106 0.000 3.414 121 G HA2 0.450 4.410 3.960 0.000 0.000 0.189 121 G HA3 0.450 4.410 3.960 0.000 0.000 0.189 121 G C 0.745 175.425 174.900 -0.367 0.000 1.329 121 G CA 0.054 44.950 45.100 -0.341 0.000 0.851 121 G HN 0.473 nan 8.290 nan 0.000 0.671 122 G N -1.325 107.248 108.800 -0.378 0.000 2.148 122 G HA2 -0.143 3.817 3.960 0.000 0.000 0.203 122 G HA3 -0.143 3.817 3.960 0.000 0.000 0.203 122 G C 0.279 174.988 174.900 -0.319 0.000 0.993 122 G CA -0.082 44.847 45.100 -0.286 0.000 0.661 122 G HN 0.530 nan 8.290 nan 0.000 0.518 123 L N 1.129 122.066 121.223 -0.477 0.000 2.559 123 L HA 0.303 4.643 4.340 0.000 0.000 0.274 123 L C 0.675 177.457 176.870 -0.146 0.000 1.205 123 L CA 0.601 55.215 54.840 -0.377 0.000 0.907 123 L CB 0.824 42.546 42.059 -0.561 0.000 1.153 123 L HN 0.031 nan 8.230 nan 0.000 0.490 124 V N 3.553 123.458 119.914 -0.015 0.000 2.407 124 V HA 0.147 4.267 4.120 0.000 0.000 0.291 124 V C 0.312 176.473 176.094 0.111 0.000 1.018 124 V CA -0.855 61.479 62.300 0.057 0.000 0.842 124 V CB 1.817 33.612 31.823 -0.047 0.000 0.996 124 V HN 0.922 nan 8.190 nan 0.000 0.426 125 c N 9.928 128.661 118.600 0.220 0.000 2.638 125 c HA 0.200 4.770 4.570 0.000 0.000 0.400 125 c C -1.224 172.829 174.090 -0.062 0.000 1.421 125 c CA -0.869 55.488 56.329 0.046 0.000 1.492 125 c CB -0.677 41.780 42.510 -0.089 0.000 2.372 125 c HN 0.734 nan 8.230 nan 0.000 0.618 126 P HA 0.135 nan 4.420 nan 0.000 0.274 126 P C -0.612 176.563 177.300 -0.208 0.000 1.237 126 P CA 0.145 63.003 63.100 -0.402 0.000 0.793 126 P CB 0.181 31.403 31.700 -0.796 0.000 0.977 127 Y N -1.128 119.074 120.300 -0.163 0.000 3.689 127 Y HA -0.166 4.384 4.550 0.000 0.000 0.221 127 Y C 1.295 177.240 175.900 0.074 0.000 1.247 127 Y CA -0.209 57.853 58.100 -0.064 0.000 1.671 127 Y CB -2.079 36.351 38.460 -0.049 0.000 1.521 127 Y HN 0.231 nan 8.280 nan 0.000 0.632 128 M N -1.002 118.687 119.600 0.148 0.000 2.333 128 M HA 0.035 4.515 4.480 0.000 0.000 0.257 128 M C 1.949 178.363 176.300 0.191 0.000 1.078 128 M CA 0.393 55.847 55.300 0.257 0.000 1.005 128 M CB -0.133 32.536 32.600 0.115 0.000 1.444 128 M HN 0.491 nan 8.290 nan 0.000 0.496 129 E N 0.979 121.147 120.200 -0.055 0.000 2.086 129 E HA -0.213 4.137 4.350 0.000 0.000 0.200 129 E C 1.187 177.622 176.600 -0.276 0.000 1.012 129 E CA 1.726 57.965 56.400 -0.268 0.000 0.812 129 E CB -0.059 29.291 29.700 -0.584 0.000 0.743 129 E HN 0.493 nan 8.360 nan 0.000 0.453 130 F N -1.151 118.773 119.950 -0.043 0.000 2.748 130 F HA -0.003 4.524 4.527 0.000 0.000 0.299 130 F C 1.412 177.103 175.800 -0.182 0.000 1.154 130 F CA 0.120 58.013 58.000 -0.179 0.000 1.446 130 F CB 0.114 38.850 39.000 -0.439 0.000 1.112 130 F HN -0.002 nan 8.300 nan 0.000 0.584 131 F N -0.535 119.577 119.950 0.270 0.000 2.721 131 F HA 0.124 4.651 4.527 0.000 0.000 0.301 131 F C 1.961 178.007 175.800 0.411 0.000 1.096 131 F CA -0.072 58.172 58.000 0.407 0.000 1.308 131 F CB -0.026 39.131 39.000 0.262 0.000 1.086 131 F HN -0.265 nan 8.300 nan 0.000 0.587 132 K N 0.950 121.568 120.400 0.363 0.000 2.442 132 K HA -0.098 4.222 4.320 0.000 0.000 0.198 132 K C 0.854 177.594 176.600 0.233 0.000 1.042 132 K CA 0.934 57.358 56.287 0.229 0.000 0.958 132 K CB -0.383 32.187 32.500 0.117 0.000 0.766 132 K HN 0.011 nan 8.250 nan 0.000 0.474 133 N N 1.630 120.526 118.700 0.326 0.000 2.627 133 N HA -0.076 4.664 4.740 0.000 0.000 0.196 133 N C -0.433 175.218 175.510 0.236 0.000 1.268 133 N CA 0.426 53.655 53.050 0.298 0.000 0.904 133 N CB 0.065 38.776 38.487 0.375 0.000 1.016 133 N HN 0.204 nan 8.380 nan 0.000 0.448 134 E N 0.918 121.217 120.200 0.165 0.000 2.515 134 E HA 0.069 4.419 4.350 0.000 0.000 0.315 134 E C -0.543 176.070 176.600 0.023 0.000 1.523 134 E CA -0.142 56.255 56.400 -0.004 0.000 1.704 134 E CB -1.098 28.575 29.700 -0.045 0.000 1.395 134 E HN 0.328 nan 8.360 nan 0.000 0.490 135 N N 1.427 120.154 118.700 0.045 0.000 2.753 135 N HA -0.240 4.500 4.740 0.000 0.000 0.252 135 N C -0.006 175.533 175.510 0.047 0.000 1.071 135 N CA 0.605 53.678 53.050 0.039 0.000 0.690 135 N CB -1.185 37.311 38.487 0.016 0.000 0.906 135 N HN 0.538 nan 8.380 nan 0.000 0.552 136 N N -1.655 117.085 118.700 0.066 0.000 2.927 136 N HA -0.306 4.434 4.740 0.000 0.000 0.220 136 N C -0.088 175.459 175.510 0.061 0.000 0.845 136 N CA 1.956 55.044 53.050 0.063 0.000 1.089 136 N CB -0.319 38.196 38.487 0.047 0.000 0.994 136 N HN 0.728 nan 8.380 nan 0.000 0.616 137 E N 0.865 121.100 120.200 0.058 0.000 2.202 137 E HA 0.450 4.800 4.350 0.000 0.000 0.272 137 E C -0.760 175.885 176.600 0.074 0.000 0.951 137 E CA -0.586 55.848 56.400 0.056 0.000 0.813 137 E CB 1.327 31.052 29.700 0.042 0.000 1.151 137 E HN 0.152 nan 8.360 nan 0.000 0.398 138 L N 5.674 126.944 121.223 0.078 0.000 2.410 138 L HA 0.249 4.589 4.340 0.000 0.000 0.273 138 L C -1.906 175.013 176.870 0.081 0.000 1.152 138 L CA -1.543 53.357 54.840 0.099 0.000 0.855 138 L CB 0.732 42.844 42.059 0.087 0.000 1.129 138 L HN 0.503 nan 8.230 nan 0.000 0.463 139 P HA -0.022 nan 4.420 nan 0.000 0.267 139 P C -1.134 176.196 177.300 0.050 0.000 1.200 139 P CA -0.377 62.758 63.100 0.057 0.000 0.772 139 P CB 0.457 32.193 31.700 0.059 0.000 0.855 140 K N 1.810 122.238 120.400 0.046 0.000 2.466 140 K HA 0.080 4.400 4.320 0.000 0.000 0.278 140 K C -0.033 176.593 176.600 0.043 0.000 1.048 140 K CA 0.373 56.693 56.287 0.055 0.000 1.088 140 K CB -0.764 31.768 32.500 0.052 0.000 0.884 140 K HN 0.318 nan 8.250 nan 0.000 0.478 141 L N 3.816 125.069 121.223 0.050 0.000 2.265 141 L HA 0.187 4.527 4.340 0.000 0.000 0.288 141 L C 0.131 176.989 176.870 -0.021 0.000 1.058 141 L CA 0.135 54.945 54.840 -0.051 0.000 0.809 141 L CB 1.123 43.114 42.059 -0.113 0.000 1.179 141 L HN 0.494 nan 8.230 nan 0.000 0.429 142 Q N 2.700 122.465 119.800 -0.058 0.000 2.259 142 Q HA 0.242 4.582 4.340 0.000 0.000 0.249 142 Q C -1.537 174.373 176.000 -0.151 0.000 0.914 142 Q CA -0.201 55.586 55.803 -0.027 0.000 0.904 142 Q CB 1.145 29.888 28.738 0.007 0.000 1.213 142 Q HN 0.554 nan 8.270 nan 0.000 0.428 143 W N 2.186 123.365 121.300 -0.201 0.000 2.799 143 W HA 0.507 5.167 4.660 0.000 0.000 0.349 143 W C -0.913 175.338 176.519 -0.447 0.000 1.100 143 W CA -0.286 56.959 57.345 -0.166 0.000 1.174 143 W CB 1.228 30.625 29.460 -0.104 0.000 1.427 143 W HN 0.507 nan 8.180 nan 0.000 0.547 144 Y N 0.534 121.004 120.300 0.283 0.000 2.638 144 Y HA 0.509 5.059 4.550 0.000 0.000 0.339 144 Y C -0.490 175.452 175.900 0.069 0.000 1.084 144 Y CA -1.655 56.512 58.100 0.111 0.000 1.068 144 Y CB 2.457 40.958 38.460 0.070 0.000 1.294 144 Y HN 0.184 nan 8.280 nan 0.000 0.480 145 K N 1.134 121.580 120.400 0.076 0.000 2.535 145 K HA 0.262 4.582 4.320 0.000 0.000 0.250 145 K C -1.363 175.182 176.600 -0.091 0.000 0.948 145 K CA -0.464 55.659 56.287 -0.273 0.000 0.796 145 K CB 1.099 33.329 32.500 -0.450 0.000 1.216 145 K HN 0.780 nan 8.250 nan 0.000 0.432 146 D N 3.298 123.657 120.400 -0.068 0.000 2.737 146 D HA -0.242 4.398 4.640 0.000 0.000 0.233 146 D C 0.076 176.414 176.300 0.062 0.000 1.155 146 D CA 1.400 55.429 54.000 0.048 0.000 0.667 146 D CB -1.658 39.145 40.800 0.006 0.000 1.060 146 D HN 0.885 nan 8.370 nan 0.000 0.427 147 c N -2.759 115.896 118.600 0.092 0.000 5.716 147 c HA -0.238 4.332 4.570 0.000 0.000 0.276 147 c C 0.867 175.008 174.090 0.085 0.000 1.974 147 c CA 1.050 57.388 56.329 0.016 0.000 1.737 147 c CB -1.486 40.986 42.510 -0.063 0.000 2.710 147 c HN 0.428 nan 8.230 nan 0.000 0.494 148 K N 1.530 122.014 120.400 0.141 0.000 2.205 148 K HA 0.498 4.818 4.320 0.000 0.000 0.279 148 K C -2.347 174.410 176.600 0.261 0.000 1.027 148 K CA -1.353 55.033 56.287 0.166 0.000 0.932 148 K CB 0.361 32.901 32.500 0.067 0.000 1.032 148 K HN 0.123 nan 8.250 nan 0.000 0.466 149 P HA 0.002 nan 4.420 nan 0.000 0.267 149 P C -0.827 176.371 177.300 -0.171 0.000 1.200 149 P CA 0.100 63.117 63.100 -0.138 0.000 0.772 149 P CB 0.495 32.151 31.700 -0.074 0.000 0.855 150 L N 3.155 124.207 121.223 -0.286 0.000 2.313 150 L HA 0.390 4.730 4.340 0.000 0.000 0.283 150 L C 0.122 176.920 176.870 -0.121 0.000 1.013 150 L CA -0.804 53.894 54.840 -0.237 0.000 0.816 150 L CB 1.246 43.065 42.059 -0.401 0.000 1.236 150 L HN 0.271 nan 8.230 nan 0.000 0.419 151 L N 5.084 126.296 121.223 -0.019 0.000 2.283 151 L HA 0.266 4.606 4.340 0.000 0.000 0.287 151 L C 0.057 177.005 176.870 0.129 0.000 1.073 151 L CA -0.414 54.460 54.840 0.057 0.000 0.822 151 L CB 0.613 42.726 42.059 0.090 0.000 1.186 151 L HN 0.555 nan 8.230 nan 0.000 0.436 152 L N 4.787 126.065 121.223 0.091 0.000 2.391 152 L HA 0.074 4.414 4.340 0.000 0.000 0.249 152 L C 0.639 177.567 176.870 0.096 0.000 1.308 152 L CA -0.378 54.527 54.840 0.107 0.000 1.209 152 L CB -0.370 41.735 42.059 0.077 0.000 1.401 152 L HN 0.649 nan 8.230 nan 0.000 0.416 153 D N -0.907 119.570 120.400 0.128 0.000 2.349 153 D HA -0.097 4.543 4.640 0.000 0.000 0.215 153 D C 0.544 176.870 176.300 0.043 0.000 1.016 153 D CA -0.087 53.968 54.000 0.091 0.000 0.870 153 D CB -0.015 40.863 40.800 0.130 0.000 0.917 153 D HN 0.313 nan 8.370 nan 0.000 0.524 154 N N -0.432 118.292 118.700 0.040 0.000 2.850 154 N HA -0.180 4.560 4.740 0.000 0.000 0.249 154 N C 0.757 176.227 175.510 -0.067 0.000 1.060 154 N CA 1.265 54.309 53.050 -0.009 0.000 0.825 154 N CB -1.726 36.753 38.487 -0.012 0.000 1.132 154 N HN 0.661 nan 8.380 nan 0.000 0.564 155 I N -6.095 114.406 120.570 -0.116 0.000 4.456 155 I HA 0.246 4.416 4.170 0.000 0.000 0.329 155 I C 1.325 177.195 176.117 -0.412 0.000 1.313 155 I CA 0.063 61.200 61.300 -0.271 0.000 1.205 155 I CB 0.174 37.967 38.000 -0.345 0.000 1.179 155 I HN -0.050 nan 8.210 nan 0.000 0.419 156 H N 0.180 119.194 119.070 -0.093 0.000 2.521 156 H HA 0.472 5.028 4.556 0.000 0.000 0.267 156 H C -0.553 174.398 175.328 -0.629 0.000 0.963 156 H CA 0.347 56.231 56.048 -0.272 0.000 1.175 156 H CB 0.917 30.632 29.762 -0.079 0.000 1.450 156 H HN 0.126 nan 8.280 nan 0.000 0.472 157 F N -0.659 119.335 119.950 0.074 0.000 2.645 157 F HA 0.525 5.052 4.527 0.000 0.000 0.310 157 F C -0.519 175.240 175.800 -0.068 0.000 1.102 157 F CA -0.972 57.004 58.000 -0.039 0.000 0.952 157 F CB 2.407 41.385 39.000 -0.038 0.000 1.326 157 F HN -0.185 nan 8.300 nan 0.000 0.456 158 S N 0.115 115.852 115.700 0.062 0.000 2.548 158 S HA 0.750 5.220 4.470 0.000 0.000 0.276 158 S C -0.904 173.657 174.600 -0.064 0.000 1.129 158 S CA -0.497 57.701 58.200 -0.004 0.000 0.931 158 S CB 1.541 64.720 63.200 -0.035 0.000 1.068 158 S HN 1.020 nan 8.310 nan 0.000 0.480 159 G N 2.127 110.917 108.800 -0.016 0.000 2.370 159 G HA2 0.616 4.576 3.960 0.000 0.000 0.317 159 G HA3 0.616 4.576 3.960 0.000 0.000 0.317 159 G C -1.322 173.602 174.900 0.040 0.000 1.162 159 G CA -0.448 44.660 45.100 0.013 0.000 0.922 159 G HN 0.781 nan 8.290 nan 0.000 0.454 160 V N 4.590 124.526 119.914 0.038 0.000 2.488 160 V HA 0.411 4.531 4.120 0.000 0.000 0.293 160 V C 0.223 176.356 176.094 0.065 0.000 1.027 160 V CA -0.980 61.343 62.300 0.037 0.000 0.862 160 V CB 1.239 33.061 31.823 -0.002 0.000 1.008 160 V HN 0.936 nan 8.190 nan 0.000 0.428 161 K N 3.375 123.820 120.400 0.075 0.000 1.692 161 K HA -0.252 4.068 4.320 0.000 0.000 0.132 161 K C 1.023 177.698 176.600 0.126 0.000 1.028 161 K CA 2.080 58.414 56.287 0.079 0.000 0.304 161 K CB -1.146 31.382 32.500 0.047 0.000 0.686 161 K HN 1.005 nan 8.250 nan 0.000 0.815 162 D N 2.031 122.499 120.400 0.113 0.000 2.349 162 D HA 0.074 4.714 4.640 0.000 0.000 0.214 162 D C 0.423 176.879 176.300 0.259 0.000 1.063 162 D CA 0.251 54.346 54.000 0.157 0.000 0.847 162 D CB 0.175 41.020 40.800 0.075 0.000 0.933 162 D HN 0.218 nan 8.370 nan 0.000 0.513 163 R N -0.004 120.598 120.500 0.169 0.000 2.596 163 R HA 0.583 4.923 4.340 0.000 0.000 0.267 163 R C -0.622 175.604 176.300 -0.123 0.000 1.026 163 R CA -0.743 55.388 56.100 0.051 0.000 1.087 163 R CB 1.606 31.874 30.300 -0.053 0.000 1.132 163 R HN 0.044 nan 8.270 nan 0.000 0.531 164 L N 3.334 124.259 121.223 -0.496 0.000 2.471 164 L HA 0.447 4.787 4.340 0.000 0.000 0.263 164 L C -1.461 175.082 176.870 -0.546 0.000 0.985 164 L CA -0.639 53.676 54.840 -0.874 0.000 0.868 164 L CB 1.222 42.089 42.059 -1.986 0.000 1.203 164 L HN 0.573 nan 8.230 nan 0.000 0.429 165 I N 5.027 125.396 120.570 -0.335 0.000 2.416 165 I HA 0.210 4.380 4.170 0.000 0.000 0.288 165 I C 0.291 176.284 176.117 -0.206 0.000 1.051 165 I CA -0.023 61.129 61.300 -0.246 0.000 1.375 165 I CB 1.452 39.354 38.000 -0.164 0.000 1.407 165 I HN 0.228 nan 8.210 nan 0.000 0.516 166 V N 7.111 126.870 119.914 -0.258 0.000 2.370 166 V HA 0.375 4.495 4.120 0.000 0.000 0.279 166 V C 0.420 176.315 176.094 -0.332 0.000 1.029 166 V CA -0.783 61.329 62.300 -0.314 0.000 0.870 166 V CB 1.231 32.862 31.823 -0.319 0.000 0.984 166 V HN 0.558 nan 8.190 nan 0.000 0.451 167 M N 3.201 122.574 119.600 -0.379 0.000 2.242 167 M HA 0.254 4.734 4.480 0.000 0.000 0.344 167 M C 0.666 176.862 176.300 -0.173 0.000 1.140 167 M CA 0.146 55.302 55.300 -0.240 0.000 1.160 167 M CB 0.097 32.566 32.600 -0.218 0.000 1.491 167 M HN 0.539 nan 8.290 nan 0.000 0.459 168 N N 2.010 120.668 118.700 -0.070 0.000 2.744 168 N HA 0.155 4.895 4.740 0.000 0.000 0.290 168 N C -0.755 174.782 175.510 0.045 0.000 1.206 168 N CA -0.053 53.014 53.050 0.029 0.000 1.119 168 N CB 0.217 38.714 38.487 0.017 0.000 1.449 168 N HN 0.271 nan 8.380 nan 0.000 0.514 169 V N 0.703 120.678 119.914 0.102 0.000 2.966 169 V HA 0.359 4.479 4.120 0.000 0.000 0.317 169 V C 0.771 176.906 176.094 0.067 0.000 1.070 169 V CA -1.024 61.324 62.300 0.080 0.000 1.008 169 V CB 1.637 33.526 31.823 0.109 0.000 1.070 169 V HN 0.444 nan 8.190 nan 0.000 0.457 170 A N 2.244 125.081 122.820 0.029 0.000 3.048 170 A HA 0.396 4.716 4.320 0.000 0.000 0.264 170 A C 0.285 177.848 177.584 -0.035 0.000 1.796 170 A CA 0.073 52.105 52.037 -0.008 0.000 1.445 170 A CB -0.881 18.118 19.000 -0.002 0.000 1.074 170 A HN 0.862 nan 8.150 nan 0.000 0.621 171 E N 0.301 120.439 120.200 -0.104 0.000 2.393 171 E HA 0.331 4.681 4.350 0.000 0.000 0.273 171 E C -0.730 175.606 176.600 -0.439 0.000 0.918 171 E CA -0.964 55.336 56.400 -0.167 0.000 0.773 171 E CB 1.980 31.668 29.700 -0.020 0.000 1.275 171 E HN 0.436 nan 8.360 nan 0.000 0.451 172 K N 1.923 122.170 120.400 -0.256 0.000 2.276 172 K HA 0.152 4.472 4.320 0.000 0.000 0.285 172 K C -0.180 176.333 176.600 -0.145 0.000 1.062 172 K CA -0.258 55.890 56.287 -0.231 0.000 0.918 172 K CB 0.446 32.897 32.500 -0.082 0.000 1.055 172 K HN 0.599 nan 8.250 nan 0.000 0.477 173 H N 2.735 121.849 119.070 0.072 0.000 2.551 173 H HA 0.106 4.662 4.556 0.000 0.000 0.271 173 H C -0.169 175.296 175.328 0.227 0.000 0.984 173 H CA -0.125 56.047 56.048 0.206 0.000 1.164 173 H CB 0.249 30.116 29.762 0.175 0.000 1.437 173 H HN 0.395 nan 8.280 nan 0.000 0.550 174 R N 1.214 121.801 120.500 0.144 0.000 2.486 174 R HA 0.322 4.662 4.340 0.000 0.000 0.303 174 R C 0.771 177.179 176.300 0.179 0.000 0.958 174 R CA 0.637 56.809 56.100 0.119 0.000 1.077 174 R CB -0.065 30.259 30.300 0.041 0.000 0.921 174 R HN 0.492 nan 8.270 nan 0.000 0.406 175 G N 1.327 110.273 108.800 0.242 0.000 2.356 175 G HA2 0.202 4.162 3.960 0.000 0.000 0.294 175 G HA3 0.202 4.162 3.960 0.000 0.000 0.294 175 G C -1.437 173.548 174.900 0.143 0.000 1.423 175 G CA -1.086 44.066 45.100 0.087 0.000 0.806 175 G HN 0.549 nan 8.290 nan 0.000 0.527 176 N N 0.295 118.997 118.700 0.004 0.000 2.621 176 N HA 0.459 5.199 4.740 0.000 0.000 0.237 176 N C -1.268 174.256 175.510 0.023 0.000 0.997 176 N CA -0.382 52.685 53.050 0.029 0.000 0.918 176 N CB 0.862 39.263 38.487 -0.144 0.000 1.122 176 N HN 0.393 nan 8.380 nan 0.000 0.510 177 Y N 0.743 121.132 120.300 0.149 0.000 2.335 177 Y HA 0.233 4.783 4.550 0.000 0.000 0.331 177 Y C 0.929 176.967 175.900 0.231 0.000 1.094 177 Y CA -0.291 57.947 58.100 0.230 0.000 1.253 177 Y CB 0.940 39.563 38.460 0.272 0.000 1.203 177 Y HN 0.220 nan 8.280 nan 0.000 0.508 178 T N 3.477 118.275 114.554 0.406 0.000 2.797 178 T HA 0.454 4.804 4.350 0.000 0.000 0.279 178 T C -0.679 174.119 174.700 0.163 0.000 0.991 178 T CA -0.761 61.496 62.100 0.261 0.000 0.979 178 T CB 0.092 69.083 68.868 0.205 0.000 0.943 178 T HN 0.789 nan 8.240 nan 0.000 0.444 179 c N 3.155 121.642 118.600 -0.188 0.000 2.355 179 c HA 0.749 5.319 4.570 0.000 0.000 0.332 179 c C -0.217 173.709 174.090 -0.273 0.000 1.255 179 c CA -1.002 54.876 56.329 -0.752 0.000 1.792 179 c CB -0.142 41.595 42.510 -1.288 0.000 2.300 179 c HN 0.966 nan 8.230 nan 0.000 0.515 180 H N 1.396 120.278 119.070 -0.314 0.000 2.689 180 H HA 0.704 5.260 4.556 0.000 0.000 0.346 180 H C -0.916 174.336 175.328 -0.127 0.000 1.037 180 H CA 0.305 56.280 56.048 -0.122 0.000 1.234 180 H CB 1.851 31.660 29.762 0.078 0.000 1.572 180 H HN 1.128 nan 8.280 nan 0.000 0.524 181 A N 2.963 125.504 122.820 -0.466 0.000 2.479 181 A HA 0.595 4.915 4.320 0.000 0.000 0.296 181 A C -0.903 176.481 177.584 -0.332 0.000 1.121 181 A CA -0.444 51.441 52.037 -0.252 0.000 0.743 181 A CB 1.439 20.332 19.000 -0.178 0.000 1.323 181 A HN 0.691 nan 8.150 nan 0.000 0.415 182 S N 0.146 115.801 115.700 -0.076 0.000 2.745 182 S HA 0.492 4.962 4.470 0.000 0.000 0.283 182 S C -1.116 173.551 174.600 0.112 0.000 1.170 182 S CA -0.336 57.871 58.200 0.012 0.000 1.119 182 S CB 0.202 63.451 63.200 0.081 0.000 1.035 182 S HN 0.636 nan 8.310 nan 0.000 0.483 183 Y N 2.854 123.190 120.300 0.060 0.000 2.377 183 Y HA 0.346 4.896 4.550 0.000 0.000 0.330 183 Y C 0.460 176.491 175.900 0.218 0.000 1.108 183 Y CA 0.528 58.739 58.100 0.185 0.000 1.308 183 Y CB 0.889 39.532 38.460 0.305 0.000 1.216 183 Y HN 0.648 nan 8.280 nan 0.000 0.518 184 T N 6.880 121.492 114.554 0.097 0.000 2.738 184 T HA 0.192 4.542 4.350 0.000 0.000 0.298 184 T C -1.565 173.319 174.700 0.308 0.000 0.962 184 T CA -0.172 62.006 62.100 0.131 0.000 0.972 184 T CB -0.200 68.666 68.868 -0.002 0.000 0.928 184 T HN 0.439 nan 8.240 nan 0.000 0.474 185 Y N 3.644 124.104 120.300 0.267 0.000 2.329 185 Y HA 0.435 4.985 4.550 0.000 0.000 0.328 185 Y C 0.003 176.018 175.900 0.191 0.000 0.992 185 Y CA -1.644 56.635 58.100 0.298 0.000 1.151 185 Y CB 0.707 39.452 38.460 0.474 0.000 1.150 185 Y HN 0.623 nan 8.280 nan 0.000 0.450 186 L N 5.896 127.032 121.223 -0.145 0.000 3.664 186 L HA -0.237 4.103 4.340 0.000 0.000 0.560 186 L C 1.057 177.913 176.870 -0.024 0.000 1.285 186 L CA 0.930 55.696 54.840 -0.124 0.000 0.864 186 L CB -1.426 40.575 42.059 -0.096 0.000 1.512 186 L HN 1.126 nan 8.230 nan 0.000 0.853 187 G N 0.797 109.576 108.800 -0.035 0.000 2.379 187 G HA2 -0.332 3.628 3.960 0.000 0.000 0.297 187 G HA3 -0.332 3.628 3.960 0.000 0.000 0.297 187 G C 0.175 175.053 174.900 -0.036 0.000 1.004 187 G CA 1.240 46.321 45.100 -0.030 0.000 0.921 187 G HN 0.777 nan 8.290 nan 0.000 0.511 188 K N -0.498 119.874 120.400 -0.047 0.000 2.580 188 K HA 0.428 4.748 4.320 0.000 0.000 0.258 188 K C -0.344 176.085 176.600 -0.284 0.000 0.936 188 K CA -0.755 55.436 56.287 -0.159 0.000 0.852 188 K CB 0.902 33.295 32.500 -0.178 0.000 1.329 188 K HN 0.396 nan 8.250 nan 0.000 0.430 189 Q N 2.818 122.432 119.800 -0.310 0.000 2.309 189 Q HA 0.478 4.818 4.340 0.000 0.000 0.264 189 Q C -1.221 174.548 176.000 -0.385 0.000 1.008 189 Q CA -0.844 54.809 55.803 -0.250 0.000 0.853 189 Q CB 1.424 30.141 28.738 -0.036 0.000 1.314 189 Q HN 0.427 nan 8.270 nan 0.000 0.448 190 Y N 0.368 120.750 120.300 0.136 0.000 2.549 190 Y HA 0.601 5.151 4.550 0.000 0.000 0.339 190 Y C -2.359 173.564 175.900 0.039 0.000 1.053 190 Y CA -2.881 55.271 58.100 0.087 0.000 1.105 190 Y CB 1.168 39.679 38.460 0.085 0.000 1.258 190 Y HN 0.575 nan 8.280 nan 0.000 0.478 191 P HA 0.433 nan 4.420 nan 0.000 0.278 191 P C -0.917 176.286 177.300 -0.163 0.000 1.258 191 P CA -0.138 62.925 63.100 -0.061 0.000 0.811 191 P CB 1.732 33.463 31.700 0.051 0.000 1.063 192 I N 0.411 120.755 120.570 -0.377 0.000 2.586 192 I HA 0.347 4.517 4.170 0.000 0.000 0.288 192 I C -0.212 175.695 176.117 -0.350 0.000 1.147 192 I CA -0.407 60.661 61.300 -0.387 0.000 1.047 192 I CB 2.347 39.989 38.000 -0.596 0.000 1.244 192 I HN 0.352 nan 8.210 nan 0.000 0.429 193 T N 2.104 116.544 114.554 -0.189 0.000 2.909 193 T HA 0.840 5.190 4.350 0.000 0.000 0.299 193 T C -0.615 174.075 174.700 -0.016 0.000 1.073 193 T CA -1.009 61.035 62.100 -0.094 0.000 0.999 193 T CB 2.617 71.485 68.868 0.000 0.000 1.098 193 T HN 0.466 nan 8.240 nan 0.000 0.477 194 R N 0.239 120.748 120.500 0.015 0.000 2.837 194 R HA 0.850 5.191 4.340 0.000 0.000 0.271 194 R C -1.401 174.971 176.300 0.120 0.000 0.993 194 R CA -0.820 55.370 56.100 0.151 0.000 0.931 194 R CB 2.374 32.808 30.300 0.223 0.000 1.206 194 R HN 0.655 nan 8.270 nan 0.000 0.474 195 V N 2.821 122.823 119.914 0.147 0.000 2.569 195 V HA 0.544 4.664 4.120 0.000 0.000 0.301 195 V C -1.066 175.122 176.094 0.157 0.000 1.044 195 V CA -0.685 61.653 62.300 0.063 0.000 0.874 195 V CB 1.685 33.398 31.823 -0.183 0.000 1.002 195 V HN 0.517 nan 8.190 nan 0.000 0.424 196 I N 2.843 123.549 120.570 0.227 0.000 2.465 196 I HA 0.468 4.638 4.170 0.000 0.000 0.291 196 I C -0.042 176.229 176.117 0.258 0.000 1.014 196 I CA -0.513 60.937 61.300 0.250 0.000 1.093 196 I CB 1.937 40.081 38.000 0.239 0.000 1.267 196 I HN 0.640 nan 8.210 nan 0.000 0.431 197 E N 5.731 126.058 120.200 0.212 0.000 2.194 197 E HA 0.312 4.662 4.350 0.000 0.000 0.284 197 E C -1.506 175.299 176.600 0.342 0.000 1.035 197 E CA -0.388 56.157 56.400 0.241 0.000 0.836 197 E CB 0.863 30.645 29.700 0.135 0.000 1.070 197 E HN 0.564 nan 8.360 nan 0.000 0.401 198 F N 6.470 126.553 119.950 0.221 0.000 2.436 198 F HA 0.392 4.919 4.527 0.000 0.000 0.340 198 F C 0.036 175.930 175.800 0.157 0.000 1.113 198 F CA -0.883 57.208 58.000 0.151 0.000 1.022 198 F CB 0.597 39.653 39.000 0.094 0.000 1.128 198 F HN 0.462 nan 8.300 nan 0.000 0.466 199 I N 1.280 121.754 120.570 -0.160 0.000 4.216 199 I HA 0.488 4.658 4.170 0.000 0.000 0.234 199 I C 0.643 176.527 176.117 -0.389 0.000 1.279 199 I CA -0.336 60.829 61.300 -0.224 0.000 1.321 199 I CB 1.298 39.275 38.000 -0.038 0.000 1.449 199 I HN 0.558 nan 8.210 nan 0.000 0.506 200 T N -1.851 112.597 114.554 -0.177 0.000 2.955 200 T HA 0.379 4.729 4.350 0.000 0.000 0.251 200 T C 0.749 175.413 174.700 -0.059 0.000 1.002 200 T CA -0.181 61.840 62.100 -0.132 0.000 0.970 200 T CB -0.185 68.633 68.868 -0.084 0.000 1.091 200 T HN 0.339 nan 8.240 nan 0.000 0.495 201 L N 3.280 124.487 121.223 -0.027 0.000 2.638 201 L HA 0.321 4.661 4.340 0.000 0.000 0.273 201 L C 0.365 177.251 176.870 0.025 0.000 1.147 201 L CA 0.501 55.347 54.840 0.009 0.000 0.941 201 L CB -0.317 41.758 42.059 0.026 0.000 1.251 201 L HN 0.666 nan 8.230 nan 0.000 0.479 202 E N 1.585 121.800 120.200 0.025 0.000 2.331 202 E HA 0.254 4.605 4.350 0.000 0.000 0.263 202 E C 0.086 176.701 176.600 0.025 0.000 1.224 202 E CA -0.387 56.032 56.400 0.033 0.000 0.898 202 E CB 0.954 30.683 29.700 0.048 0.000 1.591 202 E HN 0.313 nan 8.360 nan 0.000 0.463 203 E N -0.718 119.496 120.200 0.023 0.000 4.458 203 E HA -0.334 4.016 4.350 0.000 0.000 0.172 203 E C 0.731 177.339 176.600 0.013 0.000 1.192 203 E CA 2.063 58.473 56.400 0.017 0.000 2.456 203 E CB -1.464 28.246 29.700 0.017 0.000 1.755 203 E HN 0.558 nan 8.360 nan 0.000 0.473 204 N N 0.763 119.475 118.700 0.019 0.000 2.236 204 N HA 0.012 4.752 4.740 0.000 0.000 0.195 204 N C 0.516 176.031 175.510 0.008 0.000 1.048 204 N CA 1.876 54.940 53.050 0.023 0.000 0.927 204 N CB -0.029 38.483 38.487 0.042 0.000 1.112 204 N HN 0.469 nan 8.380 nan 0.000 0.482 205 K N -0.539 119.870 120.400 0.015 0.000 3.520 205 K HA 0.196 4.516 4.320 0.000 0.000 0.163 205 K C -2.784 173.793 176.600 -0.039 0.000 1.113 205 K CA -0.441 55.812 56.287 -0.057 0.000 0.736 205 K CB 0.784 33.194 32.500 -0.150 0.000 0.884 205 K HN 0.039 nan 8.250 nan 0.000 0.492 206 P HA -0.031 nan 4.420 nan 0.000 0.256 206 P C -0.155 177.175 177.300 0.049 0.000 1.335 206 P CA 0.402 63.559 63.100 0.095 0.000 0.808 206 P CB -0.202 31.542 31.700 0.073 0.000 1.305 207 T N -1.113 113.427 114.554 -0.024 0.000 2.782 207 T HA 0.326 4.676 4.350 0.000 0.000 0.298 207 T C 0.497 175.179 174.700 -0.030 0.000 0.944 207 T CA -0.769 61.314 62.100 -0.028 0.000 1.001 207 T CB 0.362 69.201 68.868 -0.048 0.000 0.932 207 T HN 0.130 nan 8.240 nan 0.000 0.524 208 R N 3.461 123.975 120.500 0.022 0.000 2.577 208 R HA 0.499 4.839 4.340 0.000 0.000 0.269 208 R C -2.361 173.947 176.300 0.014 0.000 1.084 208 R CA -2.124 54.002 56.100 0.042 0.000 1.163 208 R CB -0.262 30.077 30.300 0.065 0.000 1.100 208 R HN 0.417 nan 8.270 nan 0.000 0.547 209 P HA 0.066 nan 4.420 nan 0.000 0.274 209 P C -0.701 176.592 177.300 -0.013 0.000 1.231 209 P CA -0.269 62.832 63.100 0.002 0.000 0.790 209 P CB 0.907 32.616 31.700 0.014 0.000 0.951 210 V N 4.399 124.297 119.914 -0.027 0.000 2.407 210 V HA 0.268 4.388 4.120 0.000 0.000 0.291 210 V C 0.589 176.648 176.094 -0.059 0.000 1.018 210 V CA -0.630 61.646 62.300 -0.040 0.000 0.842 210 V CB 1.221 33.023 31.823 -0.034 0.000 0.996 210 V HN 0.404 nan 8.190 nan 0.000 0.426 211 I N 5.725 126.245 120.570 -0.084 0.000 2.406 211 I HA 0.065 4.235 4.170 0.000 0.000 0.293 211 I C 1.364 177.426 176.117 -0.091 0.000 1.101 211 I CA 0.074 61.307 61.300 -0.113 0.000 1.334 211 I CB 1.269 39.164 38.000 -0.175 0.000 1.421 211 I HN 0.654 nan 8.210 nan 0.000 0.513 212 V N 1.899 121.770 119.914 -0.073 0.000 2.599 212 V HA -0.070 4.050 4.120 0.000 0.000 0.245 212 V C 1.934 177.998 176.094 -0.051 0.000 1.046 212 V CA 1.269 63.535 62.300 -0.057 0.000 1.065 212 V CB 0.067 31.863 31.823 -0.046 0.000 0.703 212 V HN 0.748 nan 8.190 nan 0.000 0.464 213 S N 1.558 117.227 115.700 -0.053 0.000 2.374 213 S HA 0.083 4.553 4.470 0.000 0.000 0.207 213 S C -1.556 173.029 174.600 -0.024 0.000 1.042 213 S CA 0.793 58.976 58.200 -0.028 0.000 1.034 213 S CB -1.263 61.933 63.200 -0.006 0.000 1.018 213 S HN 0.540 nan 8.310 nan 0.000 0.419 214 P HA 0.247 nan 4.420 nan 0.000 0.266 214 P C -1.630 175.617 177.300 -0.089 0.000 1.215 214 P CA 0.239 63.334 63.100 -0.009 0.000 0.763 214 P CB 0.868 32.576 31.700 0.014 0.000 0.806 215 A N 3.762 126.523 122.820 -0.097 0.000 3.215 215 A HA 0.280 4.600 4.320 0.000 0.000 0.320 215 A C -0.001 177.445 177.584 -0.229 0.000 1.084 215 A CA -0.506 51.453 52.037 -0.130 0.000 0.969 215 A CB -0.986 17.974 19.000 -0.067 0.000 1.064 215 A HN 0.503 nan 8.150 nan 0.000 0.513 216 N N 1.516 119.941 118.700 -0.458 0.000 2.666 216 N HA -0.189 4.551 4.740 0.000 0.000 0.274 216 N C -0.052 175.138 175.510 -0.533 0.000 1.043 216 N CA 1.834 54.319 53.050 -0.942 0.000 0.782 216 N CB -0.737 37.410 38.487 -0.566 0.000 0.912 216 N HN 0.930 nan 8.380 nan 0.000 0.556 217 E N -2.435 117.553 120.200 -0.354 0.000 2.410 217 E HA 0.692 5.042 4.350 0.000 0.000 0.269 217 E C -0.569 176.087 176.600 0.093 0.000 0.937 217 E CA -1.034 55.330 56.400 -0.060 0.000 0.793 217 E CB 1.605 31.291 29.700 -0.023 0.000 1.314 217 E HN 0.158 nan 8.360 nan 0.000 0.447 218 T N -0.532 114.096 114.554 0.123 0.000 2.792 218 T HA 0.556 4.906 4.350 0.000 0.000 0.280 218 T C -0.202 174.573 174.700 0.125 0.000 0.990 218 T CA -0.919 61.279 62.100 0.162 0.000 0.960 218 T CB 1.003 69.968 68.868 0.162 0.000 0.939 218 T HN 0.359 nan 8.240 nan 0.000 0.439 219 M N 2.460 122.140 119.600 0.133 0.000 2.436 219 M HA 0.477 4.957 4.480 0.000 0.000 0.331 219 M C -0.409 175.965 176.300 0.123 0.000 1.135 219 M CA -0.926 54.436 55.300 0.103 0.000 0.987 219 M CB 1.849 34.496 32.600 0.078 0.000 1.687 219 M HN 0.947 nan 8.290 nan 0.000 0.445 220 E N 2.992 123.252 120.200 0.100 0.000 2.113 220 E HA 0.583 4.933 4.350 0.000 0.000 0.273 220 E C -1.394 175.270 176.600 0.107 0.000 0.924 220 E CA -0.534 55.931 56.400 0.109 0.000 0.764 220 E CB 1.000 30.745 29.700 0.076 0.000 1.104 220 E HN 0.522 nan 8.360 nan 0.000 0.406 221 V N 1.297 121.307 119.914 0.160 0.000 3.040 221 V HA 0.544 4.664 4.120 0.000 0.000 0.312 221 V C -0.789 175.428 176.094 0.204 0.000 1.115 221 V CA -1.110 61.278 62.300 0.147 0.000 0.998 221 V CB 2.015 33.904 31.823 0.109 0.000 1.042 221 V HN 0.664 nan 8.190 nan 0.000 0.433 222 D N 2.178 122.669 120.400 0.152 0.000 2.193 222 D HA 0.258 4.898 4.640 0.000 0.000 0.244 222 D C 1.037 177.437 176.300 0.167 0.000 1.064 222 D CA -0.646 53.453 54.000 0.166 0.000 0.845 222 D CB 2.749 43.615 40.800 0.110 0.000 1.148 222 D HN 0.505 nan 8.370 nan 0.000 0.464 223 L N 3.667 125.021 121.223 0.218 0.000 2.095 223 L HA -0.283 4.057 4.340 0.000 0.000 0.229 223 L C 2.211 179.124 176.870 0.071 0.000 1.097 223 L CA 2.933 57.862 54.840 0.148 0.000 0.813 223 L CB -1.069 41.088 42.059 0.163 0.000 0.907 223 L HN 0.772 nan 8.230 nan 0.000 0.445 224 G N -1.187 107.654 108.800 0.069 0.000 2.587 224 G HA2 -0.286 3.675 3.960 0.000 0.000 0.217 224 G HA3 -0.286 3.675 3.960 0.000 0.000 0.217 224 G C 0.837 175.752 174.900 0.025 0.000 1.240 224 G CA 1.511 46.636 45.100 0.041 0.000 0.794 224 G HN 0.794 nan 8.290 nan 0.000 0.580 225 S N -0.106 115.610 115.700 0.027 0.000 2.587 225 S HA 0.256 4.726 4.470 0.000 0.000 0.257 225 S C -0.009 174.585 174.600 -0.011 0.000 1.397 225 S CA 0.875 59.081 58.200 0.010 0.000 0.983 225 S CB 0.608 63.817 63.200 0.016 0.000 0.885 225 S HN 0.950 nan 8.310 nan 0.000 0.556 226 Q N 0.165 119.947 119.800 -0.030 0.000 2.421 226 Q HA 0.815 5.155 4.340 0.000 0.000 0.280 226 Q C -0.522 175.428 176.000 -0.084 0.000 1.085 226 Q CA -1.010 54.757 55.803 -0.060 0.000 0.807 226 Q CB 1.402 30.108 28.738 -0.055 0.000 1.405 226 Q HN 0.950 nan 8.270 nan 0.000 0.419 227 I N -2.167 118.322 120.570 -0.136 0.000 3.580 227 I HA 0.725 4.895 4.170 0.000 0.000 0.296 227 I C -1.356 174.638 176.117 -0.204 0.000 1.146 227 I CA -1.314 59.892 61.300 -0.156 0.000 1.051 227 I CB 2.489 40.388 38.000 -0.168 0.000 1.364 227 I HN 0.793 nan 8.210 nan 0.000 0.482 228 Q N 1.403 121.077 119.800 -0.211 0.000 2.268 228 Q HA 0.525 4.865 4.340 0.000 0.000 0.266 228 Q C -2.329 173.524 176.000 -0.244 0.000 1.006 228 Q CA -0.644 55.023 55.803 -0.226 0.000 0.824 228 Q CB 2.400 31.055 28.738 -0.138 0.000 1.306 228 Q HN 0.643 nan 8.270 nan 0.000 0.424 229 L N 4.919 125.926 121.223 -0.361 0.000 2.276 229 L HA 0.452 4.792 4.340 0.000 0.000 0.286 229 L C -0.717 176.138 176.870 -0.025 0.000 1.024 229 L CA -0.171 54.472 54.840 -0.329 0.000 0.826 229 L CB 1.247 42.817 42.059 -0.814 0.000 1.211 229 L HN 0.624 nan 8.230 nan 0.000 0.422 230 I N 3.037 123.679 120.570 0.120 0.000 2.322 230 I HA 0.152 4.322 4.170 0.000 0.000 0.292 230 I C 0.154 176.458 176.117 0.312 0.000 1.060 230 I CA 0.160 61.586 61.300 0.210 0.000 1.309 230 I CB 0.967 39.016 38.000 0.082 0.000 1.415 230 I HN 0.592 nan 8.210 nan 0.000 0.492 231 c N 7.160 125.961 118.600 0.336 0.000 2.285 231 c HA 0.524 5.094 4.570 0.000 0.000 0.335 231 c C -0.004 174.068 174.090 -0.028 0.000 1.267 231 c CA -0.350 55.972 56.329 -0.010 0.000 1.762 231 c CB -0.480 41.701 42.510 -0.548 0.000 2.365 231 c HN 0.772 nan 8.230 nan 0.000 0.527 232 N N 3.998 122.669 118.700 -0.049 0.000 2.407 232 N HA 0.696 5.436 4.740 0.000 0.000 0.277 232 N C -0.976 174.500 175.510 -0.058 0.000 0.995 232 N CA -0.226 52.806 53.050 -0.031 0.000 0.903 232 N CB 1.788 40.266 38.487 -0.016 0.000 1.218 232 N HN 0.522 nan 8.380 nan 0.000 0.487 233 V N 1.454 121.344 119.914 -0.041 0.000 2.919 233 V HA 0.597 4.717 4.120 0.000 0.000 0.316 233 V C -0.152 175.928 176.094 -0.024 0.000 1.077 233 V CA -0.661 61.613 62.300 -0.043 0.000 0.977 233 V CB 2.169 33.969 31.823 -0.038 0.000 1.039 233 V HN 0.665 nan 8.190 nan 0.000 0.441 234 T N 2.409 116.947 114.554 -0.027 0.000 2.991 234 T HA 0.732 5.082 4.350 0.000 0.000 0.347 234 T C 0.139 174.827 174.700 -0.019 0.000 1.122 234 T CA -0.076 62.011 62.100 -0.022 0.000 1.062 234 T CB 0.907 69.757 68.868 -0.030 0.000 1.043 234 T HN 1.162 nan 8.240 nan 0.000 0.491 235 G N 1.671 110.464 108.800 -0.011 0.000 2.634 235 G HA2 0.500 4.460 3.960 0.000 0.000 0.309 235 G HA3 0.500 4.460 3.960 0.000 0.000 0.309 235 G C -1.470 173.425 174.900 -0.007 0.000 1.299 235 G CA -0.835 44.258 45.100 -0.012 0.000 0.798 235 G HN 0.491 nan 8.290 nan 0.000 0.490 236 Q N -0.513 119.281 119.800 -0.011 0.000 2.417 236 Q HA 0.263 4.603 4.340 0.000 0.000 0.241 236 Q C 0.977 176.981 176.000 0.007 0.000 1.008 236 Q CA -0.526 55.272 55.803 -0.008 0.000 0.901 236 Q CB 1.414 30.140 28.738 -0.020 0.000 1.259 236 Q HN 0.296 nan 8.270 nan 0.000 0.489 237 L N 1.086 122.315 121.223 0.009 0.000 2.450 237 L HA -0.172 4.169 4.340 0.000 0.000 0.224 237 L C 2.036 178.918 176.870 0.020 0.000 1.149 237 L CA 1.482 56.333 54.840 0.019 0.000 0.816 237 L CB -0.463 41.606 42.059 0.017 0.000 0.932 237 L HN 0.659 nan 8.230 nan 0.000 0.449 238 S N -3.349 112.360 115.700 0.015 0.000 2.524 238 S HA 0.090 4.560 4.470 0.000 0.000 0.216 238 S C 0.690 175.307 174.600 0.028 0.000 0.987 238 S CA -0.508 57.703 58.200 0.017 0.000 0.909 238 S CB -0.228 62.981 63.200 0.014 0.000 0.781 238 S HN 0.239 nan 8.310 nan 0.000 0.521 239 D N 2.391 122.811 120.400 0.034 0.000 2.369 239 D HA 0.437 5.077 4.640 0.000 0.000 0.241 239 D C 0.203 176.546 176.300 0.072 0.000 1.271 239 D CA -0.041 53.991 54.000 0.053 0.000 0.942 239 D CB 0.485 41.312 40.800 0.044 0.000 1.129 239 D HN 0.573 nan 8.370 nan 0.000 0.476 240 I N -3.302 117.335 120.570 0.111 0.000 2.534 240 I HA 0.685 4.855 4.170 0.000 0.000 0.288 240 I C -1.283 174.978 176.117 0.241 0.000 1.077 240 I CA -1.215 60.183 61.300 0.163 0.000 1.051 240 I CB 2.183 40.272 38.000 0.148 0.000 1.234 240 I HN 0.217 nan 8.210 nan 0.000 0.425 241 A N 6.242 129.205 122.820 0.238 0.000 2.273 241 A HA 0.825 5.145 4.320 0.000 0.000 0.315 241 A C -1.180 176.598 177.584 0.323 0.000 1.256 241 A CA -0.462 51.667 52.037 0.154 0.000 0.851 241 A CB 0.464 19.492 19.000 0.045 0.000 1.172 241 A HN 0.893 nan 8.150 nan 0.000 0.508 242 Y N -1.006 119.374 120.300 0.133 0.000 2.504 242 Y HA 0.709 5.259 4.550 0.000 0.000 0.344 242 Y C -1.123 174.909 175.900 0.220 0.000 1.023 242 Y CA -1.840 56.413 58.100 0.254 0.000 1.020 242 Y CB 0.624 39.263 38.460 0.299 0.000 1.282 242 Y HN 0.593 nan 8.280 nan 0.000 0.454 243 W N 3.188 124.652 121.300 0.272 0.000 2.283 243 W HA 0.711 5.371 4.660 0.000 0.000 0.341 243 W C -0.369 176.361 176.519 0.351 0.000 1.206 243 W CA -0.420 57.076 57.345 0.250 0.000 1.294 243 W CB 1.443 30.999 29.460 0.160 0.000 1.154 243 W HN 0.422 nan 8.180 nan 0.000 0.613 244 K N 0.703 121.543 120.400 0.732 0.000 2.509 244 K HA 0.518 4.838 4.320 0.000 0.000 0.266 244 K C -1.986 174.976 176.600 0.603 0.000 0.987 244 K CA -1.009 55.608 56.287 0.550 0.000 0.868 244 K CB 2.744 35.477 32.500 0.389 0.000 1.421 244 K HN 0.488 nan 8.250 nan 0.000 0.444 245 W N 1.929 123.351 121.300 0.203 0.000 3.624 245 W HA 0.245 4.905 4.660 0.000 0.000 0.312 245 W C -0.507 175.985 176.519 -0.045 0.000 1.203 245 W CA -0.313 57.046 57.345 0.024 0.000 1.225 245 W CB 0.928 30.326 29.460 -0.104 0.000 1.321 245 W HN 0.854 nan 8.180 nan 0.000 0.506 246 N N 3.775 121.818 118.700 -1.095 0.000 2.735 246 N HA -0.219 4.521 4.740 0.000 0.000 0.248 246 N C 0.859 176.097 175.510 -0.452 0.000 1.083 246 N CA 1.561 53.937 53.050 -1.124 0.000 0.703 246 N CB -0.971 36.554 38.487 -1.602 0.000 1.005 246 N HN 1.639 nan 8.380 nan 0.000 0.550 247 G N -1.337 107.331 108.800 -0.220 0.000 2.176 247 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 247 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 247 G C -0.358 174.515 174.900 -0.046 0.000 1.024 247 G CA 0.548 45.597 45.100 -0.085 0.000 0.755 247 G HN 0.560 nan 8.290 nan 0.000 0.507 248 S N -1.618 114.086 115.700 0.006 0.000 2.546 248 S HA 0.576 5.046 4.470 0.000 0.000 0.272 248 S C 0.033 174.725 174.600 0.155 0.000 1.140 248 S CA -0.242 57.992 58.200 0.057 0.000 0.920 248 S CB 2.623 65.851 63.200 0.047 0.000 1.083 248 S HN 1.065 nan 8.310 nan 0.000 0.476 249 V N 3.135 123.137 119.914 0.147 0.000 2.872 249 V HA 0.169 4.289 4.120 0.000 0.000 0.307 249 V C -0.148 176.083 176.094 0.230 0.000 1.072 249 V CA -0.151 62.285 62.300 0.227 0.000 1.148 249 V CB 0.202 32.124 31.823 0.164 0.000 0.954 249 V HN 0.718 nan 8.190 nan 0.000 0.490 250 I N 4.983 125.720 120.570 0.278 0.000 2.741 250 I HA 0.013 4.183 4.170 0.000 0.000 0.288 250 I C 0.592 176.810 176.117 0.169 0.000 1.192 250 I CA 0.620 62.055 61.300 0.226 0.000 1.426 250 I CB -0.121 37.999 38.000 0.201 0.000 1.367 250 I HN 0.697 nan 8.210 nan 0.000 0.563 251 D N 4.556 125.039 120.400 0.140 0.000 2.488 251 D HA -0.044 4.596 4.640 0.000 0.000 0.238 251 D C 1.184 177.538 176.300 0.091 0.000 1.138 251 D CA 0.156 54.218 54.000 0.102 0.000 0.873 251 D CB 0.736 41.590 40.800 0.090 0.000 1.183 251 D HN 0.685 nan 8.370 nan 0.000 0.458 252 E N 1.650 121.896 120.200 0.077 0.000 2.472 252 E HA -0.132 4.218 4.350 0.000 0.000 0.200 252 E C 0.084 176.716 176.600 0.053 0.000 1.046 252 E CA 0.713 57.156 56.400 0.071 0.000 0.871 252 E CB 0.232 29.966 29.700 0.057 0.000 0.806 252 E HN 0.351 nan 8.360 nan 0.000 0.533 253 D N 0.872 121.301 120.400 0.048 0.000 2.620 253 D HA 0.032 4.672 4.640 0.000 0.000 0.260 253 D C -0.696 175.628 176.300 0.040 0.000 1.367 253 D CA -0.199 53.824 54.000 0.037 0.000 0.805 253 D CB 0.241 41.059 40.800 0.030 0.000 1.096 253 D HN 0.132 nan 8.370 nan 0.000 0.488 254 D N 2.014 122.444 120.400 0.050 0.000 2.455 254 D HA 0.004 4.644 4.640 0.000 0.000 0.241 254 D C -1.003 175.320 176.300 0.038 0.000 1.138 254 D CA -1.052 52.981 54.000 0.055 0.000 0.877 254 D CB 2.173 43.018 40.800 0.075 0.000 1.187 254 D HN 0.018 nan 8.370 nan 0.000 0.451 255 P HA -0.135 nan 4.420 nan 0.000 0.213 255 P C 1.542 178.852 177.300 0.017 0.000 1.170 255 P CA 0.553 63.665 63.100 0.022 0.000 0.889 255 P CB 0.175 31.886 31.700 0.018 0.000 0.782 256 V N -0.194 119.738 119.914 0.031 0.000 2.407 256 V HA 0.025 4.145 4.120 0.000 0.000 0.245 256 V C 1.281 177.372 176.094 -0.005 0.000 1.041 256 V CA 0.843 63.160 62.300 0.030 0.000 1.040 256 V CB -0.811 31.061 31.823 0.082 0.000 0.671 256 V HN -0.123 nan 8.190 nan 0.000 0.455 257 L N 1.535 122.759 121.223 0.002 0.000 2.326 257 L HA 0.690 5.030 4.340 0.000 0.000 0.278 257 L C 0.358 177.196 176.870 -0.054 0.000 1.092 257 L CA 0.344 55.143 54.840 -0.069 0.000 0.810 257 L CB 0.822 42.849 42.059 -0.052 0.000 1.153 257 L HN 0.305 nan 8.230 nan 0.000 0.439 258 G N 1.654 110.394 108.800 -0.101 0.000 2.620 258 G HA2 0.543 4.503 3.960 0.000 0.000 0.301 258 G HA3 0.543 4.503 3.960 0.000 0.000 0.301 258 G C -1.630 173.205 174.900 -0.109 0.000 1.347 258 G CA -0.277 44.779 45.100 -0.073 0.000 0.971 258 G HN 0.588 nan 8.290 nan 0.000 0.488 259 E N 1.130 121.276 120.200 -0.090 0.000 2.255 259 E HA 0.266 4.616 4.350 0.000 0.000 0.256 259 E C -1.292 175.085 176.600 -0.371 0.000 0.887 259 E CA -0.636 55.639 56.400 -0.208 0.000 0.782 259 E CB 1.209 30.831 29.700 -0.131 0.000 1.214 259 E HN 0.412 nan 8.360 nan 0.000 0.417 260 D N 3.771 123.933 120.400 -0.397 0.000 2.256 260 D HA 0.182 4.822 4.640 0.000 0.000 0.240 260 D C -0.946 174.981 176.300 -0.622 0.000 1.062 260 D CA -0.298 53.443 54.000 -0.431 0.000 0.832 260 D CB 1.069 41.696 40.800 -0.287 0.000 1.135 260 D HN 0.388 nan 8.370 nan 0.000 0.484 261 Y N 1.581 121.699 120.300 -0.303 0.000 2.342 261 Y HA 0.316 4.866 4.550 0.000 0.000 0.338 261 Y C -0.209 175.493 175.900 -0.331 0.000 0.965 261 Y CA -0.773 57.213 58.100 -0.189 0.000 1.159 261 Y CB 0.600 39.026 38.460 -0.058 0.000 1.157 261 Y HN 0.264 nan 8.280 nan 0.000 0.486 262 Y N 0.448 120.838 120.300 0.149 0.000 2.602 262 Y HA 0.678 5.228 4.550 0.000 0.000 0.330 262 Y C 0.167 176.119 175.900 0.087 0.000 1.114 262 Y CA -1.161 56.996 58.100 0.096 0.000 1.182 262 Y CB 2.269 40.762 38.460 0.055 0.000 1.305 262 Y HN 0.436 nan 8.280 nan 0.000 0.502 263 S N 0.462 116.307 115.700 0.242 0.000 2.668 263 S HA 0.575 5.045 4.470 0.000 0.000 0.277 263 S C -2.087 172.574 174.600 0.102 0.000 1.170 263 S CA -0.595 57.689 58.200 0.140 0.000 0.994 263 S CB 0.774 64.034 63.200 0.101 0.000 1.051 263 S HN 0.407 nan 8.310 nan 0.000 0.484 264 V N 4.855 124.810 119.914 0.069 0.000 2.293 264 V HA 0.377 4.497 4.120 0.000 0.000 0.275 264 V C 0.260 176.370 176.094 0.027 0.000 1.021 264 V CA -0.683 61.641 62.300 0.040 0.000 0.815 264 V CB 0.757 32.593 31.823 0.021 0.000 1.025 264 V HN 0.940 nan 8.190 nan 0.000 0.448 265 E N 4.525 124.740 120.200 0.025 0.000 2.414 265 E HA -0.006 4.344 4.350 0.000 0.000 0.263 265 E C 0.058 176.662 176.600 0.007 0.000 1.000 265 E CA 0.256 56.666 56.400 0.016 0.000 0.914 265 E CB 0.509 30.219 29.700 0.016 0.000 0.948 265 E HN 0.615 nan 8.360 nan 0.000 0.444 266 N N 5.036 123.738 118.700 0.003 0.000 2.501 266 N HA 0.266 5.006 4.740 0.000 0.000 0.245 266 N C -2.247 173.260 175.510 -0.004 0.000 0.974 266 N CA -2.331 50.717 53.050 -0.003 0.000 0.941 266 N CB 1.374 39.857 38.487 -0.008 0.000 1.122 266 N HN 0.335 nan 8.380 nan 0.000 0.507 267 P HA -0.075 nan 4.420 nan 0.000 0.215 267 P C 0.898 178.194 177.300 -0.008 0.000 1.157 267 P CA 1.380 64.477 63.100 -0.005 0.000 0.868 267 P CB 0.255 31.953 31.700 -0.004 0.000 0.788 268 A N -1.370 121.445 122.820 -0.010 0.000 1.908 268 A HA -0.157 4.163 4.320 0.000 0.000 0.218 268 A C 1.306 178.881 177.584 -0.014 0.000 1.181 268 A CA 1.620 53.650 52.037 -0.013 0.000 0.627 268 A CB -0.861 18.130 19.000 -0.015 0.000 0.818 268 A HN 0.215 nan 8.150 nan 0.000 0.445 269 N N -1.883 116.809 118.700 -0.015 0.000 2.571 269 N HA 0.210 4.950 4.740 0.000 0.000 0.286 269 N C 0.109 175.610 175.510 -0.015 0.000 1.138 269 N CA -0.245 52.795 53.050 -0.016 0.000 0.859 269 N CB 1.699 40.174 38.487 -0.021 0.000 1.414 269 N HN 0.067 nan 8.380 nan 0.000 0.529 270 K N 3.218 123.610 120.400 -0.013 0.000 2.044 270 K HA -0.026 4.294 4.320 0.000 0.000 0.210 270 K C 1.222 177.813 176.600 -0.014 0.000 1.049 270 K CA 1.779 58.059 56.287 -0.011 0.000 0.927 270 K CB 0.083 32.577 32.500 -0.010 0.000 0.713 270 K HN 0.554 nan 8.250 nan 0.000 0.443 271 R N -0.179 120.309 120.500 -0.020 0.000 2.200 271 R HA -0.076 4.264 4.340 0.000 0.000 0.234 271 R C 1.028 177.313 176.300 -0.025 0.000 1.127 271 R CA 1.057 57.141 56.100 -0.026 0.000 0.989 271 R CB -0.320 29.961 30.300 -0.032 0.000 0.869 271 R HN 0.062 nan 8.270 nan 0.000 0.459 272 R N 1.552 122.039 120.500 -0.021 0.000 3.057 272 R HA 0.212 4.552 4.340 0.000 0.000 0.291 272 R C -1.039 175.251 176.300 -0.016 0.000 1.394 272 R CA -0.077 56.010 56.100 -0.022 0.000 1.630 272 R CB 0.747 31.031 30.300 -0.027 0.000 1.268 272 R HN 0.009 nan 8.270 nan 0.000 0.621 273 S N -0.239 115.455 115.700 -0.010 0.000 2.747 273 S HA 0.471 4.941 4.470 0.000 0.000 0.300 273 S C -0.074 174.527 174.600 0.000 0.000 1.121 273 S CA -0.686 57.513 58.200 -0.003 0.000 0.995 273 S CB 1.834 65.037 63.200 0.005 0.000 1.113 273 S HN 0.491 nan 8.310 nan 0.000 0.547 274 T N -0.462 114.097 114.554 0.007 0.000 2.885 274 T HA 0.752 5.102 4.350 0.000 0.000 0.285 274 T C -0.866 173.854 174.700 0.033 0.000 1.019 274 T CA -0.816 61.290 62.100 0.010 0.000 1.010 274 T CB 0.316 69.185 68.868 0.001 0.000 1.022 274 T HN 0.402 nan 8.240 nan 0.000 0.466 275 L N 2.508 123.754 121.223 0.039 0.000 2.381 275 L HA 0.595 4.935 4.340 0.000 0.000 0.274 275 L C -1.108 175.813 176.870 0.084 0.000 0.988 275 L CA -1.135 53.750 54.840 0.075 0.000 0.824 275 L CB 1.686 43.790 42.059 0.075 0.000 1.263 275 L HN 0.569 nan 8.230 nan 0.000 0.410 276 I N 1.827 122.484 120.570 0.145 0.000 2.460 276 I HA 0.516 4.686 4.170 0.000 0.000 0.298 276 I C 0.048 176.306 176.117 0.234 0.000 0.989 276 I CA 0.003 61.405 61.300 0.170 0.000 1.173 276 I CB 2.189 40.285 38.000 0.161 0.000 1.338 276 I HN 0.448 nan 8.210 nan 0.000 0.456 277 T N 4.706 119.375 114.554 0.191 0.000 3.089 277 T HA 0.343 4.693 4.350 0.000 0.000 0.340 277 T C -0.605 174.270 174.700 0.291 0.000 1.008 277 T CA -0.576 61.610 62.100 0.143 0.000 1.096 277 T CB 0.785 69.704 68.868 0.085 0.000 1.024 277 T HN 0.455 nan 8.240 nan 0.000 0.477 278 V N 2.655 122.687 119.914 0.196 0.000 2.461 278 V HA 0.599 4.719 4.120 0.000 0.000 0.275 278 V C 0.138 176.206 176.094 -0.043 0.000 1.047 278 V CA -0.740 61.638 62.300 0.130 0.000 0.955 278 V CB 1.122 33.017 31.823 0.119 0.000 0.988 278 V HN 0.785 nan 8.190 nan 0.000 0.471 279 L N 6.054 127.118 121.223 -0.265 0.000 2.283 279 L HA 0.503 4.843 4.340 0.000 0.000 0.281 279 L C -0.025 176.557 176.870 -0.480 0.000 1.033 279 L CA -0.166 54.360 54.840 -0.524 0.000 0.848 279 L CB 0.583 41.922 42.059 -1.199 0.000 1.226 279 L HN 0.844 nan 8.230 nan 0.000 0.429 280 N N 6.042 124.558 118.700 -0.307 0.000 2.503 280 N HA 0.402 5.142 4.740 0.000 0.000 0.267 280 N C -0.634 174.695 175.510 -0.302 0.000 1.214 280 N CA -0.046 52.850 53.050 -0.256 0.000 0.959 280 N CB 2.078 40.476 38.487 -0.148 0.000 1.142 280 N HN 0.530 nan 8.380 nan 0.000 0.455 281 I N 1.114 121.519 120.570 -0.275 0.000 2.503 281 I HA 0.002 4.172 4.170 0.000 0.000 0.282 281 I C 1.289 177.319 176.117 -0.145 0.000 1.059 281 I CA -0.334 60.810 61.300 -0.259 0.000 1.081 281 I CB 1.617 39.379 38.000 -0.396 0.000 1.210 281 I HN 0.528 nan 8.210 nan 0.000 0.450 282 S N 3.998 119.646 115.700 -0.087 0.000 2.399 282 S HA -0.120 4.350 4.470 0.000 0.000 0.231 282 S C 0.480 175.059 174.600 -0.035 0.000 1.022 282 S CA 0.842 59.011 58.200 -0.051 0.000 0.983 282 S CB -0.326 62.856 63.200 -0.030 0.000 0.803 282 S HN 0.805 nan 8.310 nan 0.000 0.480 283 E N -0.405 119.785 120.200 -0.017 0.000 2.388 283 E HA 0.542 4.892 4.350 0.000 0.000 0.289 283 E C -1.299 175.326 176.600 0.042 0.000 0.944 283 E CA -0.865 55.534 56.400 -0.002 0.000 0.792 283 E CB 0.605 30.303 29.700 -0.004 0.000 1.239 283 E HN 0.232 nan 8.360 nan 0.000 0.412 284 I N 2.364 122.941 120.570 0.012 0.000 2.634 284 I HA 0.154 4.324 4.170 0.000 0.000 0.284 284 I C 0.217 176.300 176.117 -0.056 0.000 1.124 284 I CA 0.297 61.612 61.300 0.024 0.000 1.417 284 I CB 0.638 38.595 38.000 -0.071 0.000 1.396 284 I HN 0.570 nan 8.210 nan 0.000 0.571 285 E N 2.591 122.693 120.200 -0.162 0.000 2.288 285 E HA 0.208 4.558 4.350 0.000 0.000 0.268 285 E C 0.295 176.614 176.600 -0.468 0.000 0.885 285 E CA -0.523 55.634 56.400 -0.405 0.000 0.767 285 E CB 1.768 31.049 29.700 -0.699 0.000 1.220 285 E HN 0.659 nan 8.360 nan 0.000 0.427 286 S N 1.468 117.044 115.700 -0.206 0.000 2.584 286 S HA -0.200 4.270 4.470 0.000 0.000 0.240 286 S C 1.504 176.110 174.600 0.009 0.000 0.975 286 S CA 0.886 59.095 58.200 0.015 0.000 0.949 286 S CB -0.418 62.877 63.200 0.159 0.000 0.761 286 S HN 0.546 nan 8.310 nan 0.000 0.536 287 R N -0.698 119.677 120.500 -0.208 0.000 2.189 287 R HA 0.287 4.628 4.340 0.000 0.000 0.203 287 R C 1.200 177.553 176.300 0.088 0.000 1.012 287 R CA 0.338 56.401 56.100 -0.062 0.000 1.015 287 R CB -0.610 29.584 30.300 -0.176 0.000 0.938 287 R HN 0.340 nan 8.270 nan 0.000 0.472 288 F N 0.668 120.465 119.950 -0.256 0.000 2.325 288 F HA 0.089 4.616 4.527 0.000 0.000 0.299 288 F C 1.371 177.080 175.800 -0.152 0.000 1.090 288 F CA 0.003 57.732 58.000 -0.452 0.000 1.392 288 F CB -0.628 38.000 39.000 -0.619 0.000 1.053 288 F HN -0.068 nan 8.300 nan 0.000 0.521 289 Y N 0.007 120.410 120.300 0.171 0.000 2.509 289 Y HA -0.105 4.445 4.550 0.000 0.000 0.293 289 Y C 2.121 178.134 175.900 0.188 0.000 1.133 289 Y CA 0.566 58.737 58.100 0.117 0.000 1.283 289 Y CB -0.333 38.098 38.460 -0.048 0.000 1.001 289 Y HN -0.011 nan 8.280 nan 0.000 0.555 290 K N -0.832 119.805 120.400 0.395 0.000 2.167 290 K HA -0.014 4.306 4.320 0.000 0.000 0.203 290 K C -0.218 176.436 176.600 0.090 0.000 1.052 290 K CA 0.833 57.286 56.287 0.276 0.000 0.956 290 K CB 0.063 32.768 32.500 0.342 0.000 0.735 290 K HN 0.286 nan 8.250 nan 0.000 0.451 291 H N -1.177 118.052 119.070 0.265 0.000 2.834 291 H HA 0.297 4.853 4.556 0.000 0.000 0.369 291 H C -2.571 172.875 175.328 0.197 0.000 1.174 291 H CA -2.260 53.849 56.048 0.101 0.000 1.165 291 H CB 1.574 31.160 29.762 -0.293 0.000 1.820 291 H HN -0.113 nan 8.280 nan 0.000 0.558 292 P HA 0.204 nan 4.420 nan 0.000 0.284 292 P C -1.017 176.453 177.300 0.284 0.000 1.258 292 P CA -0.411 62.802 63.100 0.189 0.000 0.824 292 P CB 1.138 32.816 31.700 -0.037 0.000 1.038 293 F N 0.481 120.672 119.950 0.403 0.000 2.404 293 F HA 0.335 4.862 4.527 0.000 0.000 0.345 293 F C 0.901 177.050 175.800 0.583 0.000 1.110 293 F CA 0.614 58.866 58.000 0.420 0.000 1.130 293 F CB 1.013 40.045 39.000 0.054 0.000 1.129 293 F HN 0.108 nan 8.300 nan 0.000 0.500 294 T N 2.683 117.733 114.554 0.826 0.000 2.848 294 T HA 0.291 4.641 4.350 0.000 0.000 0.285 294 T C -0.828 174.084 174.700 0.352 0.000 0.995 294 T CA -0.625 61.806 62.100 0.551 0.000 0.970 294 T CB 1.335 70.382 68.868 0.299 0.000 0.976 294 T HN 0.715 nan 8.240 nan 0.000 0.441 295 c N 3.858 122.254 118.600 -0.341 0.000 2.459 295 c HA 0.844 5.414 4.570 0.000 0.000 0.374 295 c C -0.930 172.765 174.090 -0.659 0.000 1.241 295 c CA -0.509 55.321 56.329 -0.833 0.000 2.352 295 c CB -0.881 40.851 42.510 -1.296 0.000 2.490 295 c HN 0.820 nan 8.230 nan 0.000 0.583 296 F N 2.344 121.896 119.950 -0.664 0.000 2.599 296 F HA 0.669 5.196 4.527 0.000 0.000 0.311 296 F C 0.198 175.678 175.800 -0.533 0.000 1.076 296 F CA -0.354 57.266 58.000 -0.633 0.000 0.937 296 F CB 1.912 40.323 39.000 -0.982 0.000 1.282 296 F HN 0.797 nan 8.300 nan 0.000 0.460 297 A N 3.185 125.975 122.820 -0.051 0.000 2.442 297 A HA 0.611 4.931 4.320 0.000 0.000 0.284 297 A C -1.326 176.339 177.584 0.135 0.000 1.058 297 A CA -0.708 51.356 52.037 0.046 0.000 0.738 297 A CB 1.469 20.456 19.000 -0.022 0.000 1.242 297 A HN 0.723 nan 8.150 nan 0.000 0.421 298 K N 1.446 121.971 120.400 0.208 0.000 2.238 298 K HA 0.602 4.922 4.320 0.000 0.000 0.239 298 K C 0.001 176.680 176.600 0.132 0.000 0.987 298 K CA -0.323 56.071 56.287 0.178 0.000 0.857 298 K CB 0.793 33.419 32.500 0.210 0.000 1.154 298 K HN 0.774 nan 8.250 nan 0.000 0.439 299 N N 0.147 118.925 118.700 0.130 0.000 2.002 299 N HA -0.103 4.637 4.740 0.000 0.000 0.222 299 N C -0.513 175.137 175.510 0.234 0.000 1.396 299 N CA 0.686 53.823 53.050 0.145 0.000 0.725 299 N CB -0.019 38.535 38.487 0.113 0.000 1.183 299 N HN 0.843 nan 8.380 nan 0.000 0.540 300 T N -2.626 112.017 114.554 0.148 0.000 7.578 300 T HA -0.284 4.066 4.350 0.000 0.000 0.299 300 T C 0.016 174.668 174.700 -0.079 0.000 2.097 300 T CA 2.020 64.150 62.100 0.050 0.000 3.248 300 T CB -2.416 66.459 68.868 0.011 0.000 2.014 300 T HN 0.557 nan 8.240 nan 0.000 1.198 301 H N 0.736 119.823 119.070 0.029 0.000 2.923 301 H HA 0.631 5.187 4.556 0.000 0.000 0.268 301 H C 1.256 176.602 175.328 0.030 0.000 1.148 301 H CA 0.623 56.686 56.048 0.026 0.000 1.146 301 H CB 1.286 31.061 29.762 0.022 0.000 1.607 301 H HN 1.020 nan 8.280 nan 0.000 0.566 302 G N -0.135 108.742 108.800 0.127 0.000 2.359 302 G HA2 0.251 4.211 3.960 0.000 0.000 0.293 302 G HA3 0.251 4.211 3.960 0.000 0.000 0.293 302 G C -1.863 173.098 174.900 0.102 0.000 1.300 302 G CA -0.866 44.293 45.100 0.097 0.000 0.888 302 G HN 0.058 nan 8.290 nan 0.000 0.541 303 I N 0.583 121.209 120.570 0.094 0.000 2.680 303 I HA 0.365 4.535 4.170 0.000 0.000 0.291 303 I C -1.649 174.509 176.117 0.068 0.000 1.244 303 I CA -0.724 60.644 61.300 0.113 0.000 1.042 303 I CB 2.450 40.550 38.000 0.167 0.000 1.277 303 I HN 0.515 nan 8.210 nan 0.000 0.423 304 D N 4.394 124.809 120.400 0.025 0.000 2.252 304 D HA 0.828 5.468 4.640 0.000 0.000 0.245 304 D C -1.178 175.020 176.300 -0.170 0.000 1.009 304 D CA -0.179 53.791 54.000 -0.049 0.000 0.870 304 D CB 2.456 43.223 40.800 -0.055 0.000 1.251 304 D HN 0.682 nan 8.370 nan 0.000 0.460 305 A N 1.109 123.784 122.820 -0.242 0.000 2.486 305 A HA 0.826 5.146 4.320 0.000 0.000 0.300 305 A C -1.431 175.972 177.584 -0.301 0.000 1.048 305 A CA -0.244 51.499 52.037 -0.491 0.000 0.696 305 A CB 1.634 20.209 19.000 -0.708 0.000 1.278 305 A HN 0.672 nan 8.150 nan 0.000 0.405 306 A N 0.637 123.269 122.820 -0.313 0.000 2.594 306 A HA 0.950 5.270 4.320 0.000 0.000 0.291 306 A C -1.113 176.450 177.584 -0.035 0.000 1.105 306 A CA -0.326 51.614 52.037 -0.162 0.000 0.694 306 A CB 1.064 19.951 19.000 -0.188 0.000 1.291 306 A HN 2.173 nan 8.150 nan 0.000 0.410 307 Y N -1.528 118.774 120.300 0.003 0.000 2.715 307 Y HA 0.889 5.439 4.550 0.000 0.000 0.331 307 Y C -1.286 174.733 175.900 0.197 0.000 1.197 307 Y CA -1.719 56.469 58.100 0.148 0.000 1.079 307 Y CB 1.166 39.715 38.460 0.147 0.000 1.298 307 Y HN 0.558 nan 8.280 nan 0.000 0.477 308 I N 1.833 122.727 120.570 0.540 0.000 2.610 308 I HA 0.276 4.446 4.170 0.000 0.000 0.289 308 I C -1.506 174.911 176.117 0.502 0.000 1.163 308 I CA -0.711 60.820 61.300 0.384 0.000 1.044 308 I CB 2.296 40.458 38.000 0.270 0.000 1.251 308 I HN 0.655 nan 8.210 nan 0.000 0.424 309 Q N 6.862 126.925 119.800 0.438 0.000 2.372 309 Q HA 0.520 4.860 4.340 0.000 0.000 0.259 309 Q C -1.607 174.564 176.000 0.284 0.000 0.993 309 Q CA -0.346 55.672 55.803 0.357 0.000 0.854 309 Q CB 1.272 30.204 28.738 0.324 0.000 1.231 309 Q HN 0.592 nan 8.270 nan 0.000 0.462 310 L N 6.145 127.542 121.223 0.290 0.000 2.313 310 L HA 0.395 4.735 4.340 0.000 0.000 0.282 310 L C -0.232 176.870 176.870 0.387 0.000 1.092 310 L CA -0.787 54.218 54.840 0.274 0.000 0.831 310 L CB -0.217 41.965 42.059 0.205 0.000 1.159 310 L HN 0.676 nan 8.230 nan 0.000 0.442 311 I N -0.064 120.708 120.570 0.336 0.000 2.603 311 I HA 0.420 4.590 4.170 0.000 0.000 0.300 311 I C -0.351 175.825 176.117 0.098 0.000 1.017 311 I CA -0.902 60.564 61.300 0.276 0.000 1.098 311 I CB 1.018 39.123 38.000 0.175 0.000 1.279 311 I HN 0.236 nan 8.210 nan 0.000 0.437 312 Y N 4.014 124.066 120.300 -0.414 0.000 2.805 312 Y HA 0.154 4.704 4.550 0.000 0.000 0.337 312 Y C -1.831 173.935 175.900 -0.223 0.000 1.252 312 Y CA -0.505 57.219 58.100 -0.627 0.000 1.515 312 Y CB 0.380 38.486 38.460 -0.590 0.000 1.305 312 Y HN 0.439 nan 8.280 nan 0.000 0.600 313 P HA 0.003 nan 4.420 nan 0.000 0.271 313 P C -0.566 176.733 177.300 -0.002 0.000 1.216 313 P CA -0.158 62.966 63.100 0.040 0.000 0.776 313 P CB 0.826 32.557 31.700 0.051 0.000 0.881 314 V N 3.081 122.987 119.914 -0.014 0.000 3.484 314 V HA -0.015 4.105 4.120 0.000 0.000 0.304 314 V C 1.049 177.114 176.094 -0.049 0.000 1.116 314 V CA 0.556 62.833 62.300 -0.038 0.000 1.187 314 V CB 0.977 32.779 31.823 -0.036 0.000 1.062 314 V HN 0.667 nan 8.190 nan 0.000 0.489 315 T N 0.000 114.518 114.554 -0.059 0.000 3.816 315 T HA 0.000 4.350 4.350 0.000 0.000 0.228 315 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 315 T CB 0.000 68.831 68.868 -0.061 0.000 0.612 315 T HN 0.000 nan 8.240 nan 0.000 0.658